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Effect of lattice distortion in high-entropy RE2Si2O7 and RE2SiO5 (RE=Ho, Er, Y, Yb, and Sc) on their thermal conductivity: Experimental and molecular dynamic simulation study 期刊论文
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY, 2023, 卷号: 43, 期号: 14, 页码: 6407-6415
Authors:  Liu, Xiangyang;  Zhang, Peng;  Huang, Muzhang;  Han, Yi;  Xu, Na;  Li, Yi;  Zhang, Zijian;  Pan, Wei;  Wan, Chunlei
Favorite  |  View/Download：8/0  |  Submit date：2024/01/08
High-entropy  Rare earth silicates  Lattice distortion  Thermal conductivity  Atomistic simulation  
Transfer or blockage: Unraveling the interaction between deformation twinning and grain boundary in tantalum under shock loading with molecular dynamics 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2023, 卷号: 156, 页码: 118-128
Authors:  Meng, Z. C.;  Yang, M. M.;  Feng, A. H.;  Qu, S. J.;  Zhao, F.;  Yang, L.;  Yao, J. H.;  Yang, Y.;  Fan, Q. B.;  Wang, H.
Favorite  |  View/Download：11/0  |  Submit date：2024/01/07
Plasticity  Grain boundary  Twin  Atomistic simulation  Tantalum  
Planar slip triggered by successive dislocation-precipitate interaction in titanium alloys 期刊论文
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 2023, 卷号: 882, 页码: 6
Authors:  Guo, H.;  Zhang, M. M.;  Xu, D. S.;  Zhang, J. H.;  Qiu, J. K.;  Meng, Z. C.;  Zheng, S. J.;  Ma, Y. J.;  Wang, H.;  Yang, R.
Favorite  |  View/Download：12/0  |  Submit date：2024/01/08
Planar slip  Molecular dynamics  a(2) phase  Anti-phase boundary  Titanium  
Dislocation climbing dominated decomposition and fracture of carbides in a Ni-based superalloy 期刊论文
ACTA MATERIALIA, 2023, 卷号: 246, 页码: 12
Authors:  Ge, Hualong;  Liu, Guisen;  Zheng, Shijian;  Yang, Yaqian;  Liu, Kui;  Ma, Xiuliang
Favorite  |  View/Download：24/0  |  Submit date：2023/05/09
Superalloy  Carbide  Dislocation  Creep  
Effect of grain boundary atomic density and temperature on < 110 > symmetric tilt grain boundaries in tungsten: An atomistic study 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2023, 卷号: 574, 页码: 11
Authors:  He, Hong;  Ma, Shangyi;  Wang, Shaoqing
Favorite  |  View/Download：41/0  |  Submit date：2023/05/09
Grain boundaries  Tungsten  Grain boundary atomic density  Molecular dynamics simulation  
Atomistic Insights into the Anisotropic and Low Thermal Conductivity in Neopentyl Glycol Crystals: A Molecular Dynamics Study 期刊论文
JOURNAL OF PHYSICAL CHEMISTRY C, 2021, 卷号: 125, 期号: 29, 页码: 15853-15862
Authors:  Wang, Simin;  Sun, Liang;  Li, Bing;  Dai, Liang
Favorite  |  View/Download：108/0  |  Submit date：2021/10/15
Identification of critical nuclei in the rapid solidification via configuration heredity 期刊论文
Journal of Physics: Condensed Matter, 2021, 卷号: 33, 期号: 17
Authors:  Li,Yuan;  Peng,Ping;  Xu,Dongsheng;  Yang,Rui
Favorite  |  View/Download：104/0  |  Submit date：2021/10/15
critical nucleus  configuration heredity  rapid solidification  homogeneous nucleation  
Dislocation self-interaction in TiAl: Evolution of super-dislocation dipoles revealed by atomistic simulations 期刊论文
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY, 2021, 卷号: 69, 页码: 138-147
Authors:  Zhen, Z.;  Wang, H.;  Teng, C. Y.;  Bai, C. G.;  Xu, D. S.;  Yang, R.
Favorite  |  View/Download：119/0  |  Submit date：2021/10/15
TiAl  Dislocation  Dipole  Mechanical property  Atomistic simulation  
Effects of surface modification of Nano-SiO2 imbedded in organic matrix on interfacial accumulation of water molecules: an atomistic simulation study 期刊论文
SURFACES AND INTERFACES, 2021, 卷号: 23, 页码: 13
Authors:  Soleymanibrojeni, Mohammad;  Shi, Hongwei;  Liu, Fuchun;  Han, En-Hou
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Silica nanoparticles  Silane treatment  Epoxy matrix  Water at interface  Water clusters  Organic phase free volume  
Physically inspired atom-centered symmetry functions for the construction of high dimensional neural network potential energy surfaces 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 186, 页码: 7
Authors:  Zhang, Kangyu;  Yin, Lichang;  Liu, Gang
Favorite  |  View/Download：236/0  |  Submit date：2021/03/15
Machine learning  Potential energy surface  Atom centered symmetry function  Solid electrolyte  Molecular dynamics simulation