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Electronic signal for mechanical failure in two-dimensional g-SiC 期刊论文
SEMICONDUCTOR SCIENCE AND TECHNOLOGY, 2024, 卷号: 39, 期号: 6, 页码: 5
Authors:  Li, Jing;  Shi, Tan;  Lu, Chenyang;  Peng Q(彭庆)
Favorite  |  View/Download：31/0  |  Submit date：2024/05/27
instability  mechanical properties  electronic properties  two-dimensional SiC  first-principles calculations  mechanical failure  
An investigation of self-interstitial diffusion in α-zirconium by an on-the-fly machine learning force field 期刊论文
AIP ADVANCES, 2024, 卷号: 14, 期号: 5, 页码: 7
Authors:  Shi, Tan;  Liu, Wenlong;  Zhang, Chen;  Lyu, Sixin;  Sun, Zhipeng;  Peng, Qing;  Li, Yuanming;  Meng, Fanqiang;  Tang, Chuanbao;  Lu, Chenyang
Favorite  |  View/Download：13/0  |  Submit date：2024/06/17
Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory for Hyperthermal Collisions in the O2+O2 System 期刊论文
CHEMPHYSCHEM, 2024, 页码: 15
Authors:  Jiang, Jie;  Yang, Jiawei;  Hong QZ(洪启臻);  Sun QH(孙泉华);  Li, Jun
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Machine Learning-Accelerated First-Principles Study of Atomic Configuration and Ionic Diffusion in Li10GeP2S12 Solid Electrolyte 期刊论文
MATERIALS, 2024, 卷号: 17, 期号: 8, 页码: 14
Authors:  Qi, Changlin;  Zhou, Yuwei;  Yuan XZ(袁晓泽);  Peng Q(彭庆);  Yang, Yong;  Li, Yongwang;  Wen, Xiaodong
Favorite  |  View/Download：32/0  |  Submit date：2024/05/27
Li10GeP2S12 solid electrolyte  first-principles calculation  Ewald-summation-based electrostatic energy  machine learning- and active-learning-based LAsou method  ab initio molecular dynamics  
Quantum-classical rate coefficient datasets of vibrational energy transfer in carbon monoxide based on highly accurate potential energy surface 期刊论文
JOURNAL OF CHEMICAL PHYSICS, 2024, 卷号: 160, 期号: 8, 页码: 15
Authors:  Hong QZ(洪启臻);  Storchi, Loriano;  Coletti, Cecilia;  Li, Jia;  Sun QH(孙泉华);  Li, Jun
Favorite  |  View/Download：19/0  |  Submit date：2024/05/14
Function of cleavage strength for symmetrical tilt grain boundaries 期刊论文
ENGINEERING FRACTURE MECHANICS, 2024, 卷号: 295, 页码: 14
Authors:  Hu SW(胡世威);  Liang, Hao;  Yin, Yihui;  Liang, Yanxiang;  Zhang, Yuanzhang;  Yan, Yabin;  Li, Xiang
Favorite  |  View/Download：86/0  |  Submit date：2024/02/05
Cleavage strength  Grain boundaries  Theoretical model  Ab initio tensile simulation  Critical energy release rate  
Stable and 7.7 wt% hydrogen storage capacity of Ti decorated Irida-Graphene from first-principles calculations 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 50, 页码: 738-748
Authors:  Tan, Yongkang;  Tao, Xiaoma;  Ouyang, Yifang;  Peng Q(彭庆)
Favorite  |  View/Download：79/0  |  Submit date：2024/02/05
Irida-graphene  Hydrogen storage  Titanium decoration  First-principles calculation