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Effects of size and shape of hole defects on mechanical properties of biphenylene: a molecular dynamics study 期刊论文
NANOTECHNOLOGY, 2024, 卷号: 35, 期号: 48, 页码: 10./通讯作者：Wu, Bin, Peng, Qing
Authors:  Xiao, Shuoyang;  Hao JN(郝剑楠);  Shi, Tan;  Jin, Jianfeng;  Wu, Bin;  Peng Q(彭庆)
Favorite  |  View/Download：28/0  |  Submit date：2024/10/14
biphenylene  two-dimensional (2D) material  molecular dynamics  mechanical properties  defects  
First-principles study of hydrogen trapping and diffusion mechanisms in vanadium carbide with connecting carbon vacancies 期刊论文
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2024, 卷号: 91, 页码: 611-617./通讯作者：Tang, Shuai, Peng, Qing
Authors:  Li, Linxian;  Lan, Huifang;  Tang, Shuai;  Yan, Haile;  Tan, Fengliang;  vanderZwaag, Sybrand;  Peng Q(彭庆);  Liu, Zhenyu;  Wang, Guodong
Favorite  |  View/Download：4/0  |  Submit date：2024/11/22
DFT calculation  VC precipitates  Hydrogen trap  Hydrogen diffusion  
Exploring microstructures of metal-doped oxides via simulated Raman spectrum 期刊论文
SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY, 2024, 卷号: 320, 页码: 5
Authors:  Liu, Le;  Xu, Yuxing;  Su, Junchao;  Wei, Jiangtao;  Liu, Xingchen;  Peng Q(彭庆);  Chang, Jie;  Teng, Botao
Favorite  |  View/Download：48/0  |  Submit date：2024/07/26
Metal-doped oxide  Global structure searching  Boltzmann distribution  Simulated Raman spectrum  Ce1-xZrxO2  Microstructure  
A comparative first-principles study on the physical properties of Gd2Zr2O7 weberite and pyrochlore 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2024, 卷号: 245, 页码: 7./通讯作者：Liu, Chenguang, Gao, Fei, Li, Yuhong
Authors:  Liu, Chenguang;  Gao, Rongrong;  Xia, Yue;  Xia, Xiaoyi;  Shi, Tan;  Peng Q(彭庆);  Gao, Fei;  Li, Yuhong
Favorite  |  View/Download：11/0  |  Submit date：2024/10/08
Weberite  Pyrochlore  First principles calculations  Physical properties  
Molecular Dynamics Insights into Mechanical Stability, Elastic Properties, and Fracture Behavior of PHOTH-Graphene 期刊论文
MATERIALS, 2024, 卷号: 17, 期号: 19, 页码: 20./通讯作者：Peng, Qing, Chen, Xiao-Jia, Hu, Zhongwei
Authors:  Peng Q(彭庆);  Chen, Gen;  Huang, Zeyu;  Chen X(陈雪);  Li, Ao;  Cai, Xintian;  Zhang, Yuqiang;  Chen, XiaoJia;  Hu, Zhongwei
Favorite  |  View/Download：11/0  |  Submit date：2024/11/14
PHOTH-graphene  mechanical property  MD  defects  hydrogen functionalization  
Microstructure Evolution of the Interface in SiCf/TiC-Ti3SiC2 Composite under Sequential Xe-He-H Ion Irradiation and Annealing Process 期刊论文
NANOMATERIALS, 2024, 卷号: 14, 期号: 20, 页码: 11./通讯作者：Ye, Chao, Peng, Qing
Authors:  Lei, Penghui;  Chang, Qing;  Xiao, Mingkun;  Ye, Chao;  Qi, Pan;  Shi, Fangjie;  Hang, Yuhua;  Li, Qianwu;  Peng Q(彭庆)
Favorite  |  View/Download：8/0  |  Submit date：2024/11/22
SiCf/TiC interface  ion irradiation  phase transformation  interface cracking  bubble  
First-principles study of helium incorporation in Pu-La2Zr2O7 pyrochlore 期刊论文
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 2024, 页码: 12./通讯作者：Liu, Chenguang, Peng, Qing, Gao, Fei
Authors:  Liu, Chenguang;  Gao, Rongrong;  Xia, Xiaoyi;  Yang, Kunjie;  Liu, Yuelin;  Yang, Pan;  Peng Q(彭庆);  Gao, Fei
Favorite  |  View/Download：21/0  |  Submit date：2024/10/21
first-principles study  He interstitials  irradiation resistance  pyrochlores  
【前沿动态】钛修饰石墨烯——氢能存储的新希望 科普文章
2024
Authors:  彭庆
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Description of Short-Range Interactions of Carbon-Based Materials with a Combined AIREBO and ZBL Potential 期刊论文
NANOMATERIALS, 2024, 卷号: 14, 期号: 17, 页码: 15./通讯作者：Shi, Tan, Peng, Qing, Lu, Chenyang
Authors:  Li, Jing;  Shi, Tan;  Sun, Yichao;  Cai, Xintian;  Gao, Rui;  Peng Q(彭庆);  Lu, Peng;  Lu, Chenyang
Favorite  |  View/Download：42/0  |  Submit date：2024/10/14
ion irradiation  irradiation damage  carbon  graphene  molecular dynamics  
A Comparative Study on Force-Fields for Interstitial Diffusion in α-Zr and Zr Alloys 期刊论文
MATERIALS, 2024, 卷号: 17, 期号: 15, 页码: 14./通讯作者：Li, Yuanming, Peng, Qing
Authors:  Li, Jing;  Shi, Tan;  Zhang, Chen;  Zhang, Ping;  Ibrahim, Shehu Adam;  Sun, Zhipeng;  Li, Yuanming;  Tang, Chuanbao;  Peng Q(彭庆);  Lu, Chenyang
Favorite  |  View/Download：72/0  |  Submit date：2024/09/09
zirconium alloys  interstitial diffusion  radiation damage  interatomic potentials  molecular dynamics