Computational Materials Science
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#1Dana Zöllner (Otto-von-Guericke University Magdeburg)H-Index: 13
#1Souad GhyatiH-Index: 1
#2Said KassouH-Index: 1
Last. M. BenhamouH-Index: 3
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#1Yuanyuan Cui (SHU: Shanghai University)H-Index: 14
#2Wei Fan (SHU: Shanghai University)
Last. Yanfeng Gao (SHU: Shanghai University)H-Index: 61
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Abstract null null Two-dimensional (2D) VS2 is expected to be an encouraging candidate for Li ion batteries owing to its good cycling stability and large capacity. Most of the recent works, however, focused on the ionic conductivity of 2D VS2, and little attention had been paid to its electronic conductivity. In this paper, first-principles calculations were carried out to figure out the electronic conductivity of 2D VS2 doped with all the transition elements (Me). The results show that W, Re, a...
#1Qi WuH-Index: 13
#2Changhao ChenH-Index: 1
Last. Naoki MoritaH-Index: 5
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Last. Wen-Zhi Xiao (HIE: Hunan Institute of Engineering)H-Index: 12
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Abstract null null New Al2O3 monolayers were predicted using density functional theory, and their stability, geometric structures, and mechanical, electronic, and optical properties were investigated. Among them, Te-Al2O3 with Pmmb space group was the most stable structure with markedly mechanical anisotropy. At the HSE06 level, Te-Al2O3 exhibited an ultra-wide indirect bandgap of 6.338 eV, which was verified to have a relatively reliable value by contrastive analysis on experiments. An exciton ...
#1Mohammed H. Saffarini (LSU: Louisiana State University)H-Index: 1
#2George Z. Voyiadjis (LSU: Louisiana State University)H-Index: 68
Last. Carlos J. Ruestes (Facultad de Ciencias Exactas y Naturales)H-Index: 16
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Abstract null null Nanoporous gold (NP-Au) is of great interest to researchers due to its high surface area; and accordingly, the wide range of applications that the material can be utilized for especially those where high temperature is involved. Therefore, the effect of temperature on NP-Au is studied by performing Molecular Dynamics (MD) simulations at temperatures between 300 K and 700 K. Moreover, an Arrhenius type formulation is proposed to modify existing scaling laws to capture the tempe...
#2Bin XiaoH-Index: 1
Last. Yi LiuH-Index: 9
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#1Chenggang Li (Zhengzhou University)H-Index: 8
#2Yingqi CuiH-Index: 6
Last. Yu-Quan Yuan (Sichuan University)H-Index: 1
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Abstract null null Geometric structures and electronic properties of Lithium doped magnesium clusters, LiMgn (n = 2–11), were investigated by utilizing Crystal structure Analysis by Particle Swarm Optimization (CALYPSO) structural searching method with density functional theory (DFT) calculations. Theoretical calculations showed that the most stable isomers are three-dimensional structure from n ≥ 3, and appear a structural unit of the six-Mg triangular prism in their structures from n ≥ 8. More...
Top fields of study
Finite element method
Computational chemistry
Density functional theory
Composite material
Materials science
Condensed matter physics
Molecular dynamics