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A paramagnetic neutral CBVN center in hexagonal boron nitride monolayer for spin qubit application 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 129, 页码: 247-251
Authors:  Cheng, GD;  Zhang, YG;  Yan, L;  Huang, HF;  Huang, Q;  Song, YX;  Chen, Y;  Tang, Z
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Qubit  Defect  First-principle Calculations  Spin Coherence Time  
A theoretical study of the effects of sp-elements on hydrogen in nickel-based alloys 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 128, 页码: 37-41
Authors:  Liu, WG;  Qian, Y;  Zhang, DX;  Zeng, YS;  Han, XB;  Chu, XX;  Yin, HQ;  Yang, G;  Wang, GH;  Wu, SW;  Liu, W
View  |  Adobe PDF(2691Kb)  |  Favorite  |  View/Download:55/16  |  Submit date:2017/12/08
Hydrogen  Sp-elements  Nickel-based Alloy  First-principles Calculation  
First-principles study of fission product stability and clustering in ThO2 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 137, 期号: -, 页码: 186-194
Authors:  Shao, K;  Han, H;  Zhang, W;  Wang, H;  Wang, CY;  Guo, YL;  Ren, CL;  Huai, P
View  |  Adobe PDF(2699Kb)  |  Favorite  |  View/Download:60/15  |  Submit date:2018/08/30
Generalized Gradient Approximation  Initio Molecular-dynamics  Total-energy Calculations  Wave Basis-set  Ab-initio  Uranium-dioxide  Oxide Fuels  Uo2  Diffusion  Metals  
First-principles investigation on the geometries, stabilities and defective properties of fluoride surfaces 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2017, 卷号: 133, 页码: 159-166
Authors:  Han, H;  Yin, G;  Wang, H;  Wang, CY;  Shao, K;  Zhang, W;  Dai, JX;  Huai, P
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Metal Fluoride  First-principles  Surface Property  Density Functional Calculation  
Molecular dynamics simulation of diffusion and viscosity of liquid lithium fluoride 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2016, 卷号: 111, 期号: -, 页码: 203—208
Authors:  Luo, H;  Xiao, SF;  Wang, SJ;  Huai, P;  Deng, HQ;  Hu, WY;  Xiao, SF (reprint author), Hunan Univ, Sch Phys & Elect, Dept Appl Phys, Changsha 410082, Hunan, Peoples R China.
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Thermodynamic Properties  Nuclear Applications  Lattice-dynamics  Alkali-halides  Lif  Temperatures  Particle  Salts  Phase  
Ab initio simulation: The correlation between the local melt structure and segregation behavior of Fe, V, Ti and Si in liquid Al 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 109, 页码: 41—48
Authors:  Yang, J;  Zhang, J;  Dai, YB;  Ma, JB;  Li, FG;  Bian, FG;  Mi, JW;  Sun, BD;  Zhang, J (reprint author), Shanghai Jiao Tong Univ, State Key Lab Met Matrix Composites, Shanghai 200240, Peoples R China.
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Molecular-dynamics  Voronoi Polyhedra  Metallic-glass  Construction  
Theoretical study of the interaction between metallic fission products and defective graphite 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 106, 页码: 129—134
Authors:  Xia, DQ;  Ren, CL;  Zhang, W;  Han, H;  Wang, CB;  Zhang, X;  Cheng, C;  Huai, P
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Minimum Energy Paths  Elastic Band Method  Saddle-points  Electron-gas  Graphene  1st-principles  
A molecular dynamics study of helium diffusion and clustering in fcc nickel 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 107, 页码: 54—57
Authors:  Wang, CB;  Ren, CL;  Zhang, W;  Gong, HF;  Huai, P;  Zhu, ZY;  Deng, HQ;  Hu, WY
View  |  Adobe PDF(613Kb)  |  Favorite  |  View/Download:97/42  |  Submit date:2015/12/09
Principles Calculations  Bcc Iron  Metals  Tungsten  Potentials  Energies  Hydrogen  Defects  Bubbles  Surface  
Effects of rare-earth on the cohesion of Ni Sigma 5 (012) grain boundary from first-principles calculations 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 96, 页码: 374—378
Authors:  Liu, WG;  Han, H;  Ren, CL;  Yin, HQ;  Zou, Y;  Huai, P;  Xu, HJ
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Alloys  Embrittlement  Segregation  Additions  Exchange  Impurity  Elements  
Molecular dynamics simulation of energetic Cu-55 clusters deposition on a Fe (001) surface 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 97, 页码: 165—171
Authors:  Zhang, SX;  Li, GP;  Gong, HF;  Gao, N;  Chen, XZ;  Wang, ZG
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Cu/fe/cu/si(111) Ultrathin Films  Computer-simulation  Magnetic-properties  Cu  Substrate  Layers