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Screening for shape memory alloys with narrow thermal hysteresis using combined XGBoost and DFT calculation 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2022, 卷号: 211, 页码: 7
Authors:  Tian, Xiaohua;  Zhou, Liwen;  Zhang, Kun;  Zhao, Qiu;  Li, Hongxing;  Shi, Dingding;  Ma, Tianyou;  Wang, Cheng;  Wen, Qinlong;  Tan, Changlong
Favorite  |  View/Download:8/0  |  Submit date:2022/07/14
Thermal hysteresis  NiTi shape memory alloys  Machine learning  XGBoost  First-principles calculations  
Unraveling surface functionalization of Cr2B2T2 (T = OH, O, Cl, H) MBene by first-principles calculations 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 199, 页码: 7
Authors:  Hu, Tao;  Wang, Mengting;  Wang, Xiaohui;  Zhou, Yanchun;  Li, Changming
Favorite  |  View/Download:52/0  |  Submit date:2021/11/22
Two-dimensional materials  Surface functionalization  Stability  MBene  First-principles calculations  
Interaction between Al and other alloying atoms in alpha-Ti for designing high temperature titanium alloy 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 197, 页码: 11
Authors:  Cao, Shuo;  Zhang, Shang-Zhou;  Liu, Jian-Rong;  Li, Shu-Jun;  Sun, Tao;  Li, Jian-Ping;  Gao, Yang;  Yang, Rui;  Hu, Qing-Miao
Favorite  |  View/Download:110/0  |  Submit date:2021/10/15
Titanium alloys  Thermal strength  Thermal stability  Interaction energy  First principles calculations  
Cross-slip mechanisms of < 111 > screw superdislocations in FeAl 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 189, 页码: 10
Authors:  Yan, J. X.;  Zhang, Z. J.;  Li, K. Q.;  Yang, J. B.;  Zhang, Z. F.
Favorite  |  View/Download:29/0  |  Submit date:2021/10/15
Molecular dynamics simulations  Dislocations and disclinations  Cross-slip  High-pressure  Intermetallics  
Structure effect on intrinsic piezoelectricity in septuple-atomic-layer MSi2N4 (M=Mo and W) 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2021, 卷号: 188, 页码: 8
Authors:  Guo, San-Dong;  Zhu, Yu-Tong;  Mu, Wen-Qi;  Wang, Lei;  Chen, Xing-Qiu
Favorite  |  View/Download:39/0  |  Submit date:2021/10/15
MA(2)Z(4) family  Piezoelectronics  2D materials  
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:49/0  |  Submit date:2021/03/15
Machine learning  Potential energy surface  Atom centered symmetry function  Solid electrolyte  Molecular dynamics simulation  
Theoretical investigation of optoelectronic and magnetic properties of Co-doped ZnS and (Al, Co) co-doped ZnS 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 174, 页码: 8
Authors:  Khan, Muhammad Sheraz;  Shi, Lijie;  Zou, Bingsuo;  Ali, Sajjad
Favorite  |  View/Download:42/0  |  Submit date:2021/02/02
Dilute magnetic conductor  Semiconductor  Ferromagnetism  Spintronic  Optical properties  
Simulation of the interaction between two different 1/2 < 111 > screw dislocations in body-centered-cubic metal niobium 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 174, 页码: 8
Authors:  Xia, Z. Y.;  Zhang, Z. J.;  Yan, J. X.;  Yang, J. B.;  Zhang, Z. F.
Favorite  |  View/Download:35/0  |  Submit date:2021/02/02
Molecular statics and dynamics  Dislocation-dislocation interaction  Binary junction  Dislocation dipole  Body-centered-cubic  
Numerical simulation of equiaxed growth of Ni-based alloy in multi-directional flowing melt 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 173, 页码: 8
Authors:  Feng, Xiaohui;  Zhang, Yi;  Zhang, Kuiliang;  Huang, Qiuyan;  Yang, Yuansheng
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Numerical simulation  Crystal growth  No-dendritic morphology  Forced convection  
Atomistic simulations of Epoxy/Water/Aluminum systems using the ReaxFF method 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2020, 卷号: 173, 页码: 11
Authors:  Soleymanibrojeni, Mohammad;  Shi, Hongwei;  Liu, Fuchun;  Han, En-Hou
Favorite  |  View/Download:61/0  |  Submit date:2021/02/02
Radial distribution function  Water self-diffusion  Glass transition temperature  Alumina interface  Aluminum ion hydration shells  Water aluminum reaction