Ali ZAOUI

@article{ZHANG2023130107,

title = {Interlayer adsorption of cationic dye on cationic surfactant-modified and unmodified montmorillonite},

author = {Li-Lan Zhang and Ali Zaoui and Wassila Sekkal and YuanYuan Zheng},

url = {https://www.sciencedirect.com/science/article/pii/S030438942201901X},

doi = {https://doi.org/10.1016/j.jhazmat.2022.130107},

issn = {0304-3894},

year  = {2023},

date = {2023-01-01},

urldate = {2023-01-01},

journal = {Journal of Hazardous Materials},

volume = {442},

pages = {130107},

abstract = {Water pollution by toxic organic dyes is one of the most critical health and environmental problems worldwide. By means of molecular dynamics method, the present work aims to evaluate the applicability of montmorillonite (Mt) modified by hexadecyltrimethylammonium cations (HDTMA+) compared to unmodified Na-Mt for the adsorption of cationic methylene blue (MB) dye. The results showed that the adsorption energy of MB on both HDTMA-Mt and Na-Mt absorbent ranged from − 100 to − 250 kJ/mol, indicating the effectiveness of two types of adsorbents in dye water treatment. The highest adsorption energy was found at w = 50% in each adsorbent system. Adsorption mechanisms of MB depend on molecular orientations, which is influenced by the surfactant and water content. The adsorption mechanism of MB is chemisorption dominated by strong electrostatic interaction between CH3 groups of MB and oxygen atoms of Mt surfaces. Besides, physisorption also plays a minor role in MB orientations. It is found that the existence of cationic surfactants can slightly improve the adsorption capacity of MB only at higher water content through enlarging the interlayer space of Mt and reducing mobility of MB. However, there will be a negative impact on the reduction of adsorption sites for dyes especially at low water content. Our results provide a possible application for swelling clay minerals being a promising adsorbent for dyes-surfactants co-existing wastewater treatment.},

note = {ACL},

keywords = {ER1},

pubstate = {published},

tppubtype = {article}

}

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2023Journal Article ER1

Auteurs : Sekkal, Wassila; Izadifar, M.; Zaoui, Ali; Ukrainczyk, N.; Koenders, E.

Theoretical investigation of protective graphene-coated metakaolin geopolymer interface under moisture and chemical composition effects

Powder Technology, vol. 430, pp. 119007, 2023, (ACL).

2023Journal Article ER1

Auteurs : Zhang, Li-Lan; Zaoui, Ali; Sekkal, Wassila

Synthesis of a chitosan-clay nanomembrane by pH control and its thermal stability in aqueous environments

Applied Clay Science, vol. 243, pp. 107089, 2023, (ACL).

2023Journal Article ER1

Auteurs : Zhu, Xiao-Dong; Zaoui, Ali; Sekkal, Wassila

Theoretical process of rubber nano-coating on calcium silicate hydrate film for durable cementitious materials

Construction and Building Materials, vol. 397, pp. 132441, 2023, (ACL).

2023Journal Article ER1

Auteurs : Izadifar, Mohammadreza; Sekkal, Wassila; Dubyey, Liliya; Ukrainczyk, Neven; Zaoui, Ali; Koenders, Eduardus

Theoretical Studies of Adsorption Reactions of Aluminosilicate Aqueous Species on Graphene-Based Nanomaterials: Implications for Geopolymer Binders

ACS Applied Nano Materials, vol. 6, no. 18, pp. 16318-16331, 2023, (ACL).

2023Journal Article ER1

Auteurs : Yan, Zhu; Zaoui, Ali; Zaïri, Fahmi

Physical and mechanical properties of vulcanized and filled rubber at high strain rate

Chinese Journal of Physics, vol. 86, pp. 12-23, 2023, (ACL).

2023Journal Article ER1

Auteurs : Wei, Peng-chang; Xiong, Yong; Zheng, Yuanyuan; Zaoui, Ali; Yin, Zhen-Yu; Niu, Weiwei

Nanoscale friction at the quartz-quartz/kaolinite interface

Colloids and Surfaces A: Physicochemical and Engineering Aspects, vol. 676, pp. 132296, 2023, (ACL).

2023Journal Article ER1

Auteurs : Wei, Peng-Chang; Zheng, Yuanyuan; Zaoui, Ali; Yin, Zhen-Yu

Atomistic study on thermo-mechanical behavior and structural anisotropy of montmorillonite under triaxial tension and compression

Applied Clay Science, vol. 233, pp. 106817, 2023, (ACL).

2023Journal Article ER1

Auteurs : Zhang, Li-Lan; Zaoui, Ali; Sekkal, Wassila; Zheng, Yuanyuan

Interlayer adsorption of cationic dye on cationic surfactant-modified and unmodified montmorillonite

Journal of Hazardous Materials, vol. 442, pp. 130107, 2023, (ACL).

2022Journal Article ER1

Auteurs : Ahmed, H. Maiz Hadj; Benaissa, H.; Zaoui, Ali; Ferhat, M.

Exploring original properties of GaN-BN alloys using high-throughput ab initio computation

Optik, vol. 261, pp. 169166, 2022, (ACL).

2022Journal Article ER1

Auteurs : Sekkal, Wassila; Zaoui, Ali

High strength metakaolin-based geopolymer reinforced by pristine and covalent functionalized carbon nanotubes

Construction and Building Materials, vol. 327, pp. 126910, 2022, (ACL).

2022Journal Article ER1

Auteurs : Benyahia, N.; Menad, A.; Zaoui, Ali; Ferhat, M.

Crystal phase induced direct band-gap modifications in bulk GaP and GaAsP

Solid State Communications, vol. 341, pp. 114584, 2022, (ACL).

2022Journal Article ER1

Auteurs : Yan, Zhu; Guo, Qiang; Zaïri, Fahmi; Zaoui, Ali

A multi-scale plastic-damage model for strain-induced morphological anisotropy in semi-crystalline polyethylene

International Journal of Non-Linear Mechanics, vol. 147, pp. 104238, 2022, ISSN: 0020-7462, (ACL).

@article{YAN2022104238,

title = {A multi-scale plastic-damage model for strain-induced morphological anisotropy in semi-crystalline polyethylene},

author = {Zhu Yan and Qiang Guo and Fahmi Zaïri and Ali Zaoui},

url = {https://www.sciencedirect.com/science/article/pii/S0020746222002086},

doi = {https://doi.org/10.1016/j.ijnonlinmec.2022.104238},

issn = {0020-7462},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {International Journal of Non-Linear Mechanics},

volume = {147},

pages = {104238},

abstract = {In this article, we present a multi-scale plastic-damage model for strain-induced morphological anisotropy in semi-crystalline polyethylene formulated within a continuum-based micromechanical framework. The crystallographic shear in the crystalline lamellae and the molecular alignment/relaxation of the amorphous phase are two underlying inelastic processes integrated in the constitutive representation. The cavitation damage accumulation related to the progressive nucleation and anisotropic growth of nano-sized cavities in the amorphous phase is also integrated and treated separately for the elastic–viscoplastic intermolecular interactions and for the viscohyperelastic network interactions. The mechanical coupling between the deformation modes in the amorphous and crystalline domains is obtained by considering the crystalline–amorphous interfacial interaction in the micro-macro homogenization procedure. We compare the model output to tensile experimental observations from the literature of high-density polyethylene, in terms of stress–strain response and inelastic volumetric strain, during stretching and stretching-retraction-recovery sequences upon large-strain plastic deformation at different strain rates and temperatures. We analyze the effect of strain-induced morphological anisotropy on the internal cavitation damage distributions by means of pole figures. The key role of the cavitation damage on the macroscopic and internal responses is studied.},

note = {ACL},

keywords = {ER1},

pubstate = {published},

tppubtype = {article}

}

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2022Journal Article ER1

Auteurs : Yan, Zhu; Zaoui, Ali; Zaïri, Fahmi

Uniaxial stretching and shape memory behavior of branched amorphous polyethylene

Chinese Journal of Physics, vol. 79, pp. 6-12, 2022, ISSN: 0577-9073, (ACL).

2022Journal Article ER1

Auteurs : Bendeddouche, A.; Menad, A.; Zaoui, Ali; Ferhat, M.

Unusual crystal phases of noble metals Ir, Os, and hardness of Ir-Os systems from high throughput density functional calculations

Results in Physics, vol. 34, pp. 105325, 2022, ISSN: 2211-3797, (ACL).

@article{BENDEDDOUCHE2022105325,

title = {Unusual crystal phases of noble metals Ir, Os, and hardness of Ir-Os systems from high throughput density functional calculations},

author = {A. Bendeddouche and A. Menad and Ali Zaoui and M. Ferhat},

url = {https://www.sciencedirect.com/science/article/pii/S2211379722001085},

doi = {https://doi.org/10.1016/j.rinp.2022.105325},

issn = {2211-3797},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Results in Physics},

volume = {34},

pages = {105325},

abstract = {The platinum-group elements (PGMs) owing their high chemical stability, and unique properties, have recently attracted great research interest in various promising applications. Herein using state-of-the-art first-principles evolutionary algorithms, we explore the thermodynamic and mechanical properties of Ir, Os, and their alloys. Hitherto unknown polytype-phases of Ir (6H, 4H, 2H) and Os (6H, 4H) have been predicted, two of these (4H-Ir, and 4H-Os) were recently observed experimentally. Os and, to more extent, Ir polytypes divulge weak thermodynamic instabilities. Phonon dispersion and elastic constants calculations were carried out to demonstrate the dynamical and mechanical stabilities of these phases. For the Ir-Os alloys, four ordered structures (Pm-3 m (IrOs3, Ir3Os), P-6 m2 (IrOs), P-3 m1 (IrOs2)) have been predicted, which are found mechanically and dynamically stables and manifest insignificantly thermodynamic instabilities. Furthermore, our obtained results show that Ir-Os systems evince outstanding mechanical properties, IrOs3 has high bulk modulus (∼421GPa), large shear modulus (∼266GPa), and Young’s modulus (659 GPa); whereas IrOs2 possesses a remarkable large elastic constants C11 (779GPa) and C33 (814GPa). The anisotropic calculations show that IrOs3 exhibits that greatest anisotropy in the universal elastic anisotropy index AU, shear modulus (AG) and Young’s modulus (AE); while IrOs2 has the smallest elastic anisotropy. Moreover, IrOs3 reveals distinguished hardness of 27.6GPa, which is 3% weaker than 2H-Os (28.6GPa), and is so far one of the hardest materials among the PGMs binary alloys.},

note = {ACL},

keywords = {ER1},

pubstate = {published},

tppubtype = {article}

}

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2022Journal Article ER1

Auteurs : Zhu, Xiao-Dong; Zaoui, Ali; Sekkal, Wassila

Wettability and work of adhesion of water nanodroplet on (001) surface of cement paste

Cement and Concrete Research, vol. 159, pp. 106896, 2022, ISSN: 0008-8846, (ACL).

2022Journal Article ER1

Auteurs : Wei, Peng-Chang; Zhuang, Daoyang; Zheng, YuanYuan; Zaoui, Ali; Ma, Wei

Temperature and pressure effect on tensile behavior of ice-Ih under low strain rate: A molecular dynamics study

Journal of Molecular Liquids, vol. 355, pp. 118945, 2022, ISSN: 0167-7322, (ACL).

@article{WEI2022118945,

title = {Temperature and pressure effect on tensile behavior of ice-Ih under low strain rate: A molecular dynamics study},

author = {Peng-Chang Wei and Daoyang Zhuang and YuanYuan Zheng and Ali Zaoui and Wei Ma},

url = {https://www.sciencedirect.com/science/article/pii/S0167732222004834},

doi = {https://doi.org/10.1016/j.molliq.2022.118945},

issn = {0167-7322},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Journal of Molecular Liquids},

volume = {355},

pages = {118945},

abstract = {The mechanical behavior of ice is complex, especially with the effect of temperature and pressure, which may significantly affect the safety in various engineering, where slow deformation of ice may bring more hidden, sudden, and severe damage. The mechanical behavior of ice-Ih under a low strain rate with the effect of temperature and confining pressure is still unclear, especially at the nanoscale. In this work, the tensile behavior of ice-Ih is investigated using Molecular Dynamics simulation method. The tensile test of ice-Ih was all performed along the y-direction ([010] crystal orientation) with a constant strain rate of 1 × 108 s−1. The effect of temperature (73 to 270 K with 1 atm), as well as the confining pressure (1 atm to 200 MPa, combined with 100 K, 150 K, 200 K, and 250 K) on the tensile behavior of ice-Ih, was studied, respectively. The tensile stress–strain response under different temperatures was obtained, and the linear relationship of temperature and Young’s modulus was consistent with other previous studies. The tensile strength of ice-Ih decreased linearly with increasing temperature under low strain rate, which is quite different from the cases under high strain rate. The solid-solid phase transition was observed at 73 ∼ 140 K, and the solid-liquid phase transition at 150 ∼ 270 K, where more energy is required in completely solid-liquid phase transition at 250 ∼ 270 K than solid-solid phase transition at 73 ∼ 140 K. The evolution of total potential energy increment and structural failure with strain significantly depended on the phase transition of ice-Ih. Moreover, the ice-Ih is earlier and more likely to be melted at higher confining pressure.},

note = {ACL},

keywords = {ER1},

pubstate = {published},

tppubtype = {article}

}

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2022Journal Article ER1

Auteurs : Wei, Peng-Chang; Zheng, YuanYuan; Xiong, Yong; Zhou, Shengbiao; Al-Zaoari, Kamal; Zaoui, Ali

Effect of water content and structural anisotropy on tensile mechanical properties of montmorillonite using molecular dynamics

Applied Clay Science, vol. 228, pp. 106622, 2022, ISSN: 0169-1317, (ACL).

@article{WEI2022106622,

title = {Effect of water content and structural anisotropy on tensile mechanical properties of montmorillonite using molecular dynamics},

author = {Peng-Chang Wei and YuanYuan Zheng and Yong Xiong and Shengbiao Zhou and Kamal Al-Zaoari and Ali Zaoui},

url = {https://www.sciencedirect.com/science/article/pii/S0169131722002174},

doi = {https://doi.org/10.1016/j.clay.2022.106622},

issn = {0169-1317},

year  = {2022},

date = {2022-01-01},

urldate = {2022-01-01},

journal = {Applied Clay Science},

volume = {228},

pages = {106622},

abstract = {The mechanical behavior of montmorillonite is sensitive to water content and structural anisotropy. In this study, the evolution of atomic structure and mechanical behavior of different hydrated montmorillonite under tension has been investigated using Molecular Dynamics simulations. External deformation has been applied to montmorillonite with a strain rate of 5 × 10−7 fs−1 for uniaxial tensile test, stretched along directions parallel (x- and y-direction) and perpendicular (z-direction) to the clay sheets. The bond-breakage criterion based on the radial distribution function of atom pairs and the evolution of broken bonds with tensile strain, were applied to explore the deformation and failure mechanism of the montmorillonite-water system. Simulation results indicated that the water content increased, causing a decrease in the ultimate tensile strength and Young's modulus, as well as more and more plasticity for montmorillonite, especially in z-direction. Moreover, the sequence of tensile mechanical strength was y > x > z. Stretching along the x- and y-direction, fractures occurred in the silicon‑oxygen tetrahedral and aluminum‑oxygen octahedral sheets, where the aluminum‑oxygen bond was easier to be broken, and the normalized number of total broken bonds in the y-direction was superior to the x-direction. Stretching along the z-direction, only the hydrogen bonds in the interlaminar space were broken. In terms of three directions, the anisotropy behavior was found in ultimate tensile strength, Young's modulus, residual tensile strength, and the evolution of broken bonds.},

note = {ACL},

keywords = {ER1},

pubstate = {published},

tppubtype = {article}

}

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2021Journal Article ER1

Auteurs : Laanaiya, Majdouline; Bouibes, A; Zaoui, Ali

Ground state properties of fluorine from DFT-hybrid functional

Vacuum, vol. 187, 2021.

2021Journal Article ER1

Auteurs : Tunega, D; Zaoui, Ali

Adsorption of polycyclic aromatic hydrocarbons on FeOOH polymorphs: A theoretical study

Surface Science, vol. 706, 2021.

2021Journal Article ER1

Auteurs : Laanaiya, Majdouline; Zaoui, Ali

Piezoelectric response and failure behavior of cement paste under external loading

Cement and Concrete Research, vol. 139, 2021.

2021Journal Article ER1

Auteurs : Sekkal, Wassila; Zaoui, Ali

Novel properties of nano-engineered cementitious materials with fullerene buckyballs

Cement and Concrete Composites, vol. 118, 2021.

2021Journal Article ER1

Auteurs : Yan, Zhu; Zaoui, Ali; Zaïri, Fahmi

Crystallization and mechanical behavior of semi-crystalline polyethylene

Physica Scripta, vol. 96, no. 12, pp. 125729, 2021, (ACL).

2021Journal Article ER1

Auteurs : Abderrahmane, Y. Si; Menad, A.; Boutaiba, F.; Benyahia, N.; Zaoui, Ali; Ferhat, M.

Insights into structural and dynamical characteristics of III-V boron polytypes

Materials Science in Semiconductor Processing, vol. 136, pp. 106138, 2021, (ACL).

2021Journal Article ER1

Auteurs : Yan, Zhu; Guo, Qiang; Zaïri, Fahmi; Zaoui, Ali; Jiang, Qifeng; Liu, Xiaobing

Continuum-based modeling large-strain plastic deformation of semi-crystalline polyethylene systems: Implication of texturing and amorphicity

Mechanics of Materials, vol. 162, pp. 104060, 2021, (ACL).

2021Journal Article ER1

Auteurs : Laanaiya, Majdouline; Bouibes, Amine; Zaoui, Ali

Structural stability of belite sulfoaluminate clinkering polymorphs

Solid State Ionics, vol. 365, pp. 115641, 2021, (ACL).

2021Journal Article ER1

Auteurs : Andaloussi, Nawal Abbad El; Zaoui, Ali

Enhancing Mechanical and Self-Healing Properties of Asphalt Binder Through the Incorporation of Nano-silica

International Journal of Pavement Research and Technology, 2021, ISSN: 1997-1400, (ACL).

2020Journal Article ER1

Auteurs : Zaoui, Ali; Ferhat, M

Transforming nonisostructural wurtzite (ZnO) and rocksalt (MgO) II -VI compounds into stable alloy: The case of MgZnO

SUPERLATTICES AND MICROSTRUCTURES, vol. 145, 2020, ISSN: 0749-6036.

2020Journal Article ER1

Auteurs : Zaoui, Ali; Ferhat, M

Extreme incompressibility and hardness of Re-N system

PHYSICA SCRIPTA, vol. 95, no. 9, 2020, ISSN: 0031-8949.

2020Journal Article ER1

Auteurs : Zaoui, Ali; Ferhat, M

Investigating potential hard materials: the case of tetragonal TaMoN

CHINESE JOURNAL OF PHYSICS, vol. 66, pp. 758-764, 2020, ISSN: 0577-9073.

2020Journal Article ER1

Auteurs : Tunega, Daniel; Zaoui, Ali

Mechanical and Bonding Behaviors Behind the Bending Mechanism of Kaolinite Clay Layers

JOURNAL OF PHYSICAL CHEMISTRY C, vol. 124, no. 13, pp. 7432-7440, 2020, ISSN: 1932-7447.

2020Journal Article ER1

Auteurs : Jnat, Khadija; Shahrour, Isam; Zaoui, Ali

Impact of Smart Monitoring on Energy Savings in a Social Housing Residence

BUILDINGS, vol. 10, no. 2, 2020.

2020Journal Article ER1

Auteurs : Hammou, N; Zaoui, Ali; Ferhat, M

Polytypism in calcium oxide compound: Mechanical and dynamical evidence of structural stability

JOURNAL OF ALLOYS AND COMPOUNDS, vol. 815, 2020, ISSN: 0925-8388.

2020Journal Article ER1

Auteurs : Bouibes, A; Zaoui, Ali

High-pressure phase transitions of forsterite from first-principles

JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, vol. 136, 2020, ISSN: 0022-3697.

2020Journal Article ER1

Auteurs : Menad, A; Benmalti, M E; Zaoui, Ali; Ferhat, M

Impact of polytypism on the ground state properties of zinc oxide: A first-principles study

Results in Physics, vol. 18, 2020.

2020Journal Article ER1

Auteurs : Yang, W; Chen, R -P; Kang, X; Zaoui, Ali

Radionuclide adsorption mechanism in buffer materials in high-level radioactive waste container: MD study [高放废物深地质处置库蒙脱土对铀酰的吸附阻滞行为: 分子模拟研究]

Yantu Gongcheng Xuebao/Chinese Journal of Geotechnical Engineering, vol. 42, no. 2, pp. 239–245, 2020.

2020Journal Article ER1

Auteurs : Laanaiya, Majdouline; Zaoui, Ali

Preventing cement-based materials failure by embedding Fe2O3 nanoparticles

Construction and Building Materials, vol. 260, 2020.

2019Journal Article ER1

Auteurs : Laanaiya, Majdouline; Bouibes, A; Zaoui, Ali

Understanding why Alite is responsible of the main mechanical characteristics in Portland cement

CEMENT AND CONCRETE RESEARCH, vol. 126, 2019, ISSN: 0008-8846.

2019Journal Article ER1

Auteurs : Hammou, N; Zaoui, Ali; Ferhat, M

Revealing atypical ground state structures of III-Ununpentium compounds

MATERIALS RESEARCH EXPRESS, vol. 6, no. 11, 2019, ISSN: 2053-1591.

2019Journal Article ER1

Auteurs : Ahmed, Maiz Hadj H; Zaoui, Ali; Ferhat, M

High-throughput first-principles investigation of GaN-AlN ternary system

SUPERLATTICES AND MICROSTRUCTURES, vol. 129, pp. 226-229, 2019, ISSN: 0749-6036.

2019Journal Article ER1

Auteurs : Ahmed, Maiz Hadj H; Benaissa, H; Zaoui, Ali; Ferhat, M

Exploring new insights in BAlN from evolutionary algorithms ab initio computations

PHYSICS LETTERS A, vol. 383, no. 13, pp. 1385-1388, 2019, ISSN: 0375-9601.

2018Journal Article ER1

Auteurs : Lushnikova, A; Zaoui, Ali

Influence of single-walled carbon nantotubes structure and density on the ductility of cement paste

Construction and Building Materials, vol. 172, pp. 86–97, 2018.

2018Journal Article ER1

Auteurs : Jefferson, Tony; Javierre, Etelvina; Freeman, Brubeck; Zaoui, Ali; Koenders, Eddie; Ferrara, Liberato

Research Progress on Numerical Models for Self-Healing Cementitious Materials

ADVANCED MATERIALS INTERFACES, vol. 5, 2018.

2018Journal Article ER1

Auteurs : Benaissa, H; Zaoui, Ali; Ferhat, M

Revealing strong polytypism tendency in MgTe from first-principles

Journal of Applied Physics, vol. 123, no. 235903, 2018.

2018Journal Article ER1

Auteurs : Bouibes, A; Zaoui, Ali; Luo, W; Ahuja, R

Promising optical characteristics of zinc peroxide from first-principles investigation

Solid State Communications, vol. 263, pp. 106–124, 2018.

2018Journal Article ER1

Auteurs : Zheng, Yuanyuan; Zaoui, Ali

Mechanical behavior in hydrated Na-montmorillonite clay

PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, vol. 505, pp. 582–590, 2018, (ACL).

2017Journal Article ER1

Auteurs : Zaoui, Ali; Ferhat, Mohamed

Exploring novel phases of Cd-O system at ambient pressure

Physics Letters A, no. 396, pp. 717�722, 2017, (ACL).

2017Journal Article ER1

Auteurs : Zheng, Yuanyuan; Zaoui, Ali

Wetting and nanodroplet contact angle of the clay 2:1 surface: The case of Na-montmorillonite (001)

Applied Surface Science, no. 396, pp. 717�722, 2017, (ACL).

2017Journal Article ER1

Auteurs : Lushnikova, Anna; Zaoui, Ali

Improving mechanical properties of C-S-H from inserted carbon nanotubes,

Journal of Physics and Chemistry of Solids, vol. 105, pp. 72-80, 2017, (ACL).

2017Journal Article ER1

Auteurs : Sekkal, Wassila; Zaoui, Ali

Enhancing the interfacial bond strength of cement nanocomposite with carbonate nanostructure

Composites Part B-Engineering, vol. 124, pp. 111–119, 2017, (ACL).

2016Journal Article ER1

Auteurs : Yang, Wei; Zaoui, Ali

Capture and sequestration of CO2 in the interlayer space of hydrated calcium Montmorillonite clay under various geological burial depth

Physica A: Statistical Mechanics and its Applications, no. 449, pp. 416-425, 2016, (ACL).

2016Journal Article ER1

Auteurs : Adli, W; Zaoui, Ali; Ferhat, M

First-principles calculations of electronic and magnetic properties in ferromagnetic MnSeS, MnSeTe and MnSePo ternary systems

J Supercond Nov Magn, no. 29, pp. 1-7, 2016, (ACL).

2016Journal Article ER1

Auteurs : Belmiloud, N; Zaoui, Ali; Madouri, D; Ferhat, Mohamed

Exploring global phase stability of (VN)(1)/(InN)(1) and (CrN)(1)/(GaN)(1) superlattices from densityfunctional theory

Supperlattices and Microstructures, no. 100, pp. 667-672, 2016, (ACL).

2016Journal Article ER1

Auteurs : Torrichi, M; Zaoui, Ali; Ferhat, M

Magnetism of 3d Transition Metals Doped 2H, 4H and 6H-GaN Polytypes

J Supercond Nov Magn, pp. doi:10.1007/s10948-016-3917-0, 2016, (ACL).

2016Journal Article ER1

Auteurs : Benaissa, H; Zaoui, Ali; Ferhat, M

Ferromagnetism-dependent polytypism: CrAs versus MnAs

Solid State Communications, no. 247, pp. 98-103, 2016, (ACL).

2016Journal Article ER1

Auteurs : Yang, Wei; Zaoui, Ali

Mineralization of CO2 in hydrated calcium Montmorillonite,

PHYSICA A-STATISTICAL MECHANICS AND ITS APPLICATIONS, no. 464, pp. 191-197, 2016, (ACL).

2016Journal Article ER1

Auteurs : Sekkal, Wassila; Zaoui, Ali; Benzerzour, Mahfoud; Abriak, Nor-Edine

Role of porosity on the stiffness and stability of (001) surface of the nanogranular C-S-H gel

Cement and Concrete Research, no. 87, pp. 45-52, 2016, (ACL).

2016Journal Article ER2

Auteurs : Sekkal, Wassila; Zaoui, Ali; Benzerzour, Mahfoud; Abriak, Nor-Edine

Role of porosity on the stiffness and stability of (001) surface of the nanogranular C-S-H gel

Cement and Concrete Research, vol. 87, pp. 45-52, 2016, (ACL).

2015Journal Article ER1

Auteurs : A., Bouibes; Zaoui, Ali

A route to possible civil engineering materials: the case of high-pressure phases of lime,

Nature-Scientific reports,, vol. Volume 5,, no. 12330, 2015, (ACL).

2015Journal Article ER1

Auteurs : A., Bouibes; Zaoui, Ali

Investigating new polymorphs of Zn-O from variable composition,

Solid State Communications, vol. 220, pp. 36-38, 2015, (ACL).

2015Journal Article ER1

Auteurs : Anoukou, K; Zaoui, Ali; Zairi, F; Nait-Abdelaziz, M; Gloaguen, J M

Structural and thermodynamics properties of organo-modified montmorillonite clay

Physica E: Low-dimensional Systems and Nanostructures, vol. 65, pp. 56 - 60, 2015, ISSN: 1386-9477, (ACL).

@article{Anoukou201556,

title = {Structural and thermodynamics properties of organo-modified montmorillonite clay},

author = {K Anoukou and Ali Zaoui and F Zairi and M Nait-Abdelaziz and J M Gloaguen},

url = {http://www.sciencedirect.com/science/article/pii/S1386947714002884},

doi = {http://dx.doi.org/10.1016/j.physe.2014.07.025},

issn = {1386-9477},

year  = {2015},

date = {2015-01-01},

journal = {Physica E: Low-dimensional Systems and Nanostructures},

volume = {65},

pages = {56 - 60},

abstract = {Abstract Polymer clay nanocomposites (PCNs) have been seen as the most novel materials in engineering applications since they exhibit significant improvement in mechanical and physical properties. Indeed, with few amount of organoclay, PCNs exhibit enhanced mechanical, optical, thermal and liquid or gas barrier properties compared to pure polymers and to their counterpart microcomposites. Thus, organoclays are extensively used as precursors in the preparation of PCNs. They are the best candidate in reinforcing PCNs because of the lightweight and the high availability of clay minerals in the nature. However, structure and physical phenomena arising at molecular level in organoclays, and subsequently in PCNs, are not completely or difficultly accessible with existing experimental techniques. In this work, molecular dynamics (MD) simulation was conducted using the combination of two force fields (CLAYFF and CHARMM) to evaluate the thermodynamics and structural properties of organoclay such as heat capacities, isothermal bulk modulus, density, basal spacing and chains arrangement in the interlayer spacing. Our results regarding the basal spacing and density are in fairly good agreement with available experimental data. This allows us to validate the use of the two force fields to represent interactions in organoclays. The effect of the cation exchange capacity (CEC) on the basal spacing and the thermodynamics properties is assessed. We found, through our MD simulation, that the calculated isothermal bulk modulus is in good agreement with the density value of organoclays with two different CEC.},

note = {ACL},

keywords = {ER1},

pubstate = {published},

tppubtype = {article}

}

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2015Journal Article ER1

Auteurs : I., Messaoudi I; Zaoui, Ali; M., Ferhat

Band-gap and phonon distribution in alkali halides,

Physica status Solidi B-Basic Solid State Physics,, vol. 252, pp. 490-495, 2015, (ACL).

2015Journal Article ER1

Auteurs : Sekkal, Wassila; Zaoui, Ali; Shahrour, Isam

Stability and adhesion of calcite/montmorillonite assembly

American Mineralogist,, vol. 100, pp. 516-521, 2015, (ACL).

2015Journal Article ER1

Auteurs : Zaoui, Ali; Sekkal, Wassila

Can clays ensure nuclear waste repositories ?

Nature-Scientific reports,, vol. Volume 5,, no. 8815, 2015, (ACL).

2014Journal Article ER1

Auteurs : Aïdouni, A; Zaoui, Ali; Ferhat, M

Pressure-induced instability in CdO

Physica Status Solidi (b): basic solid state physics, vol. 251, pp. 1426-1430, 2014, (ACL).

2014Journal Article ER1

Auteurs : Azzi, S; Zaoui, Ali; Boublenza, H; Messaoudi, I S; Ferhat, M

Phonon instabilities leading to structural phase transition in YN and YP: A first-principles study, JOURNAL OF ALLOYS AND COMPOUNDS 588, 133-137 (2014).

JOURNAL OF ALLOYS AND COMPOUNDS, vol. 588,, pp. 133-137, 2014, (ACL).

2014Journal Article ER1

Auteurs : Bouibes, Amine; Zaoui, Ali

Ħigh-pressure polymorphs of ZnCO3: Evolutionary crystal structure prediction

Nature-Scientific Reports, vol. 4, pp. 5172, 2014, (ACL).

2014Journal Article ER1

Auteurs : Mesbah, A; "i, Za; "i, Na; Jean-Michel, Gloaguen; Kokou, Anoukou; Zaoui, Ali; Zhengwei, Qu; Jean-Marc, Boukharouba T. and Lefebvre

Micromechanics-based constitutive modeling of plastic yielding and damage mechanisms in polymer-clay nanocomposites: application to polyamide-6 and polypropylene-based nanocomposites.

Composites Science and Technology, vol. 101, pp. 71-78, 2014, (ACL).

2014Journal Article ER1

Auteurs : Mesbah, A; Zairi, F; Nait-Abdelaziz, M; Gloaguen, J M; Anoukou, K; Zaoui, Ali; Qu, Z; Boukharouba, T; Lefebvre, J M

Micromechanics-based constitutive modeling of plastic yielding and damage mechanisms in polymer-clay nanocomposites: Application to polyamide-6 and polypropylene-based nanocomposites

Composites Science and Technology, vol. 101, pp. 71 - 78, 2014, ISSN: 0266-3538, (ACL).

2014Journal Article ER1

Auteurs : Zheng, Yuanyuan; Zaoui, Ali; Pasteau, A

Interactions between clay portions with various contacts and subjected to specific environmental conditions APPLIED SURFACE SCIENCE 292, 311-318 (2014).

APPLIED SURFACE SCIENCE, vol. 292, pp. 311-318, 2014, (ACL).

2014Journal Article ER1

Auteurs : Anoukou, Kokou; Zairi, F; Nait-Abdelaziz, Moussa; Zaoui, Ali; Qu, Z; Gloaguen, Jean-Michel; Lefebvre, Jean-Marc

A micromechanical model taking into account the contribution of alpha- and gamma-crystalline phases in the stiffening of polyamide 6-clay nanocomposites: A closed-formulation including the crystal symmetry

Composites Part B: Engineering, vol. 64, pp. 84-96, 2014, (ACL).

2014Journal Article ER1

Auteurs : Zaoui, Ali; Sekkal, Wassila

Mechanisms behind the ikaite-to-calcite phase transformation from molecular dynamics calculations.

GEODERMA, pp. 235-236, 329-333, 2014, (ACL).

2013Journal Article ER1

Auteurs : Anoukou, K; Zaoui, Ali; Zairi, F; Nait-Abdelaziz, M; Glouagen, J M

Molecular dynamics study of the polymer clay nanocomposites (PCNs) : Elastic constants and basal spacing predictions. Comptational Materials Sciences 77, 417-423

2013, (ACL).

2013Journal Article ER1

Auteurs : Benazzouz, B K; Zaoui, Ali; Belonoshko, A B

Melting temperature of Kaolinite from Z-method American Mineralogist 98, 1881-1885

2013, (ACL).

2013Journal Article ER1

Auteurs : Bouibes, A; Zaoui, Ali; Tunega, D

Bonds, bands and elasticity of smithsonite rock, Solid State Communications 166, 76-82

2013, (ACL).

2013Journal Article ER1

Auteurs : Heddar, H; Zaoui, Ali; Ferhat, M

Magnetic behaviour of (MnN)1/(AlN)1, (MnN)1/(GaN)1, and (MnN)1/(InN)1superlattices, Superlattices and Microstructures 53, 16-23

2013, (ACL).

2013Journal Article ER1

Auteurs : S., Azzi; Zaoui, Ali; M., Ferhat

Ħigh pressure phase of pnictides yttrium : First-principles studies Physica Scripta 88, 055601

2013, (ACL).

2013Journal Article ER1

Auteurs : Yang, W; Zaoui, Ali

Behind adhesion of uranyl onto montmorillonite surface : A molecular dynamics study. Journal of Ħazardous, Materials 261, 224

2013, (ACL).

2013Journal Article ER1

Auteurs : Yang, W; Zaoui, Ali

Uranyl adsorption on (001) surfaces of kaolinite: A molecular dynamics study, Applied Clay Science 80. 98

2013, (ACL).

2013Journal Article ER1

Auteurs : Zaoui, Ali; Ferhat, M

Pressure-induced changes in electronic and vibrational properties of LaS, Philosophical Magazine Letters 93, 152-157

2013, (ACL).

2013Journal Article ER1

Auteurs : Zheng, Yuanyuan; Zaoui, Ali

Ŧemperature effects on the diffusion of water and monovalent counterions in the hydrated montmorillonite, Physica A/ Statistical Mechanics and its applications 392, 5994-6001

2013, (ACL).

2013Journal Article ER1

Auteurs : Sekkal, Wassila; Zaoui, Ali

Nanoscale analysis of the morphology and surface stability of calcium carbonate polymorphs

Scientific Reports, vol. 3, no. 1, 2013.

2012Journal Article ER1

Auteurs : Azzi, S; Zaoui, Ali; Ferhat, M

Structural, dynamical and thermodynamicsproperties of YBi, ComputationalMaterials Sciences 65, 331-334 (2012).

2012, (ACL).

2012Journal Article ER1

Auteurs : Belabbes, A; Zaoui, Ali; Laref, S; Ferhat, M

Imposing changes of bands and spin-orbit gaps in GaNBi,Solid StateCommunications 152, 1700-1702 (2012).

2012, (ACL).

2012Journal Article ER1

Auteurs : Belmiloud, N; Zaoui, Ali; Ferhat, M

Ħalf-matellic ferromagnetism in (CrN)1/(GaN)1 (001) and (VN)1/(InN)1(001)superlattices, Journal of Applied Physics 112, (2012).

2012, (ACL).

2012Journal Article ER1

Auteurs : Benazzouz, B K; Zaoui, Ali

A Nanoscale Simulation Study of the Elastic Behaviour in Kaoliniteclay under pressure, Materials Chemistry and Physics132, 880-888(2012).

2012, (ACL).

2012Journal Article ER1

Auteurs : Benazzouz, B K; Zaoui, Ali

Phase diagram of kaolinite fromMolecular Đynamics calculations, PhysicaB : CondenseṂatter 407, 2462-2470 (2012).

2012, (ACL).

2012Journal Article ER1

Auteurs : Benazzouz, B K; Zaoui, Ali

Ŧhermal behaviour and superheatingtemperature of Kaolinite frommoleculardynamics,Applied Clay Science 58, 44-51 (2012).

2012, (ACL).

2012Journal Article ER1

Auteurs : Bencherif, Y; Boukra, A; Zaoui, Ali; Ferhat, M

Ħigh pressure structural phase transitions of PbPo ,Physica B: CondenseṂatter 407, 3520-Â“3523 (2012)

2012, (ACL).

2012Journal Article ER1

Auteurs : Benkhaled, N; Zaoui, Ali; Ferhat, M

First-principles study of the magnetic properties of NpN, PuN andAmN,Physica A: Statistical Mechanics and its Applications 391, 6587-6593 (2012).

2012, (ACL).

2012Journal Article ER1

Auteurs : Boukra, A; Zaoui, Ali; Ferhat, M

Magneticproperties of Mn doped BN compound,Superlattices and Microstructures52, 880-884(2012).

2012, (ACL).

2012Journal Article ER1

Auteurs : Tunega, D; Bucko, T; Zaoui, Ali

Assessment of ten DFT methods in predicting structures of sheet silicates:importance of dispersion corrections, Ŧhe Journal of Chemical Physics137, 114105 (2012).

2012, (ACL).

2012Journal Article ER1

Auteurs : Zaoui, Ali

Insight into elastic behavior of calcium silicate hydrated oxide(C-S-Â€Â“Ħ) under pressure and composition effect, Cement and concreteresearch, 42, 306-312 (2012

2012, (ACL).

2012Journal Article ER1

Auteurs : Zaoui, Ali; Ferhat, M

Unusual competition of structural phases and semiconducting behaviourof bands, in superheavyCopernicium, Solid State Communications 152,530-533 (2012).

2012, (ACL).

2011Journal Article ER1

Auteurs : Anoukou, K; Zairi, F; Nait-Abdelaziz, M; Zaoui, Ali; Messager, T; Gloaguen, J M

On the overall elastic moduli of polymer-clay nanocomposite materialsusing a self-consistent approach. Part II: Experimental verification,Composites Science and Ŧechnology 71, 206 ^aÂ€Â“ 215 (2011

2011, (ACL).

2011Journal Article ER1

Auteurs : Anoukou, K; Zairi, F; Nait-Abdelaziz, M; Zaoui, Ali; Messager, T; Gloaguen, J M

On the overall elastic moduli of polymer-clay nanocomposite materialsusing a self-consistent approach. Part I: Ŧheory, Composites Scienceand Ŧechnology 71, 197 à 205 (20

2011, (ACL).

2011Journal Article ER1

Auteurs : Ayoub, A; Zaoui, Ali; Berghout, A

Ħigh pressure structural phase transitions and mechanical propertiesof calcite rock, Computational Materials Science50, 852-857, (2011).

2011, (ACL).

2011Journal Article ER1

Auteurs : Bakri, Zohra; Zaoui, Ali

Structural and mechanical properties of dolomite rock under highpressure conditions: A first-principles study, Physica Status (B)Basic Research, vol.248, n (8), pp.1894-1900, 2011

2011, (ACL).

2011Journal Article ER1

Auteurs : Bencherif, Y; Boukra, A; Zaoui, Ali; Ferhat, M

Ħigh-Pressure phases of lead chalcogenides, Materials Chemistry andPhysics126, 707-710 (2011).

2011, (ACL).

2011Journal Article ER1

Auteurs : Bencherif, Y; Boukra, A; Zaoui, Ali; Ferhat, M

Lattice dynamics study of lead chalcogenides, Infrared Physics &Ŧechnology54, 39-43 (2011).

2011, (ACL).

2011Journal Article ER1

Auteurs : Tunega, D; Zaoui, Ali

Understanding of bonding and mechanical characteristics of cementitiousmineral tobermorite from first principles, J. Comput. Chem. 32, 306-Â€Â“314(2011

2011, (ACL).

2011Journal Article ER1

Auteurs : Zaoui, Ali; Belabbes, A; Ahuja, R; Ferhat, M

Interplay between lattice dynamics and low-pressure phase of simplecubic Polonium, Physics Letters A, 375, 1695-1697(2011).

2011, (ACL).

2011Journal Article ER1

Auteurs : Zaoui, Ali; Ferhat, M

Đynamical stability and high pressure phases of platinum carbide,Solid State Communications 151, 867-869 (2011)

2011, (ACL).

2011Journal Article ER1

Auteurs : Zheng, Yuanyuan; Zaoui, Ali

Ħow water and counterions diffuse into the hydrated montmorillonite,Solid State Ionics 203, 80-85 (2011).

2011, (ACL).

2011Journal Article ER1

Auteurs : Zheng, Yuanyuan; Zaoui, Ali; Shahrour, Isam

A theoretical study of swelling and shrinking of hydrated Wyomingmontmorillonite APPLIED CLAY SCIENCE Volume: 51 Issue: 1-2 Pages:177-181 DOI: 10.1016/j.clay.2010.10.027

2011, (ACL).

2011Journal Article ER1

Auteurs : Chicot, D; Mendoza, J; Zaoui, Ali; Louis, Ghislain; Lepingle, V; Roudet, F; Lesage, J

Mechanical properties of magnetite (Fe3O4), hematite (Fe2O3) andgoethite (FeOOH) by instrumented indentation and molecular dynamicsanalysis,Materials Chemistry and Physics 129, 862-870 (2011).

2011, (ACL).

2010Journal Article ER1

Auteurs : Belabbes, A; Zaoui, Ali; Ferhat, M

Magnetism and clustering in Cr-doped InN, Applied Physics Letters97, 242509 (2010).

2010, (ACL).

2010Journal Article ER1

Auteurs : Belabbes, A; Zaoui, Ali; Ferhat, M

Strong phonon anomalies and Fermi surface nesting of simple cubicPolonium, Solid State Communications 150, 2337-2340 (2010).

2010, (ACL).

2010Journal Article ER1

Auteurs : Berghout, A; Tunega, D; Zaoui, Ali

DFT study of the hydration steps of Na+/Mg2+/Ca2+/Sr2+/Ba2+-montmorillonitesclays, Clays and Clay Minerals 58,p174-187 (2010).

2010, (ACL).

2010Journal Article ER1

Auteurs : Boukra, A; Zaoui, Ali; Ferhat, M

Magnetic trends in GaxMn1-xN, AlxMn1-xN and InxMn1-xN ternary systems:A first-principles study, Journal of Applied Physics108, 123904-123911(2010).

2010, (ACL).

2010Journal Article ER1

Auteurs : Mameri, Z; Zaoui, Ali; Belabbes, A; Ferhat, M

Pressure effects on the phonon modes in beryllium chalcogenides,MaterialsChemistry and Physics 123, 343-346 (2010).

2010, (ACL).

2010Journal Article ER1

Auteurs : Mazouz, H M A; Belabbes, A; Zaoui, Ali; Ferhat, M

First-principles study of lattice dynamics in thalium-V compounds,Superlattices and Microstructures48, 560-568 (2010).

2010, (ACL).

2010Journal Article ER1

Auteurs : Zaoui, Ali; Shahrour, Isam

Molecular dynamics study of high-pressure polymorphs of BaCO3PHILOSOPHICAL MAGAZINE LETTERS Volume: 90 Issue: 9 Pages: 689-697Article Number: DOI: 10.1080/09500839.2010.495357.

2010, (ACL).

2010Journal Article ER1

Auteurs : Zheng, Yuanyuan; Zaoui, Ali; Shahrour, Isam

Ħow Water and Counterions diffuse into the Ħydrated Montmorillonite;American Mineralogist, volume 95, pages 1493-1499, 2010.

2010, (ACL).

2010Journal Article ER1

Auteurs : Zheng, Yuanyuan; Zaoui, Ali; Shahrour, Isam

Evolution of the interlayer space of hydrated montmorillonite asa function of temperature, AMERICAN MINERALOGIST Volume: 95 Issue:10 Pages: 1493-1499 DOI: 10.2138/am.2010.3541 Published: OCT 2010.

2010, (ACL).

2010Journal Article ER1

Auteurs : Chicot, D; Roudet, F; Zaoui, Ali; Louis, Ghislain; Lepingle, V

Influence of visco-elasto-plastic properties of magnetite on theelastic modulus: Multicyclic indentation and theoretical studies,Materials Chemistry and Physics 119 (1-2), 75 - 81 (2010).

2010, (ACL).

2009Journal Article ER1

Auteurs : Benaissa, H; Zaoui, Ali; Ferhat, M

Strong composition-dependent disorder in InAsN, Journal of Alloysand Compounds, 475, 592 ^aÂ€Â“ 594 (2009

2009, (ACL).

2009Journal Article ER1

Auteurs : Boutaiba, F; Zaoui, Ali; Ferhat, M

Fundamental and transport properties of ZnX, CdX and ĦgX (X=S, Se,Ŧe) compounds, Superlattices and Microstructures 46 (6), 823 -832 (2009).

2009, (ACL).

2009Journal Article ER1

Auteurs : Boutaiba, F; Zaoui, Ali; Ferhat, M

Ground state analysis of XCNi3 (X=Mg, Zn, Ga) from first-principles,Physica B 406, 265-269 (2011).

2009, (ACL).

2009Journal Article ER1

Auteurs : Briki, M; Abdelouhab, M; Zaoui, Ali; Ferhat, M

Relativistic effects on the structural and transport properties ofIII-V compounds: A first-principles study,Superlattices and Microstructures45,80-Â€Â“ 90 (2009

2009, (ACL).

2009Journal Article ER1

Auteurs : Ferhat, M; Zaoui, Ali; Ahuja, R

Magnetism and band gap narrowing in Cu-doped ZnO,Applied PhysicsLetters 94 (14), 142502 (2009).

2009, (ACL).

2009Journal Article ER1

Auteurs : Kahal, L; Zaoui, Ali; Ferhat, M

Magnetic and half-metallic properties of MPo (M = Ŧi, V, Cr, Mn,Fe ) compounds, Journal of Applied Physics, 105, 063905 (2009).

2009, (ACL).

2009Journal Article ER1

Auteurs : Saidi-Houat, N; Zaoui, Ali; Belabbes, A; Ferhat, M

Ab initio study of the fundamental properties in novel III-V nitridealloys Ga1-xŦlxN, Materials Science and Engineering B, 162 (1), 26-31 (2009).

2009, (ACL).

2009Journal Article ER1

Auteurs : Zaoui, Ali; Ferhat, M

Unifying description of the optical properties of InN from firstprinciples,Solid State Communications 149, 329-333 (2009).

2009, (ACL).

2009Journal Article ER1

Auteurs : Zaoui, Ali; Ferhat, M; Ahuja, R

Magnetic properties of (ZnO)1/(CŎ)1 (001) superlattice from first-principlestheory, Applied Physics Letters, 94 (10), 102102 (2009).

2009, (ACL).

2009Journal Article ER1

Auteurs : Zaoui, Ali; Madouri, D; Ferhat, M

First-principles study of the ground state stability of III-V bismuthcompounds, Philosophical Magazine Letters 89 (12), 807 - 813 (2009).

2009, (ACL).

2008Journal Article ER1

Auteurs : Belabbes, A; Zaoui, Ali; Ferhat, M

Lattice dynamics study of bismuth III-V compounds, Journal of Physics:Condensed Matter 20, 415221-415224 (2008).

2008, (ACL).

2008Journal Article ER1

Auteurs : Berghout, A; Zaoui, Ali; Hugel, J

Mechanical stability and deformation potential in beryllium chalcogenides,Superllatices and Microstructures44,112-120 (2008).

2008, (ACL).

2008Journal Article ER1

Auteurs : Madouri, D; Boukra, A; Zaoui, Ali; Ferhat, M

Bismuth alloying in GaAs: a first-principles study, ComputationalMaterials Science 43, 818-822 (2008).

2008, (ACL).

Membre