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First-principles study on the atomic structure of two-dimensional molybdenum boride 期刊论文
Materials Research Express, 2022, 卷号: 9, 期号: 3
Authors:  Ma,Linlin;  Cheng,Chao;  Zhang,Xin;  Wang,Shaoqing
Favorite  |  View/Download:4/0  |  Submit date:2022/07/01
2D molybdenum boride  binding energy  chemical bonding  atomic structure stability  low-dimensional material  
Survey of Grain Boundary Energies in Tungsten and Beta-Titanium at High Temperature 期刊论文
MATERIALS, 2022, 卷号: 15, 期号: 1, 页码: 14
Authors:  He, Hong;  Ma, Shangyi;  Wang, Shaoqing
Favorite  |  View/Download:4/0  |  Submit date:2022/07/01
grain boundary energy  molecular dynamics  body-centered cubic metals  high temperature  
Molecular dynamics investigation on tilt grain boundary energies of beta-titanium and tungsten at high temperature 期刊论文
Materials Research Express, 2021, 卷号: 8, 期号: 11
Authors:  He,Hong;  Ma,Shangyi;  Wang,Shaoqing
Favorite  |  View/Download:13/0  |  Submit date:2022/01/27
molecular dynamics simulation  grain boundary energy  beta-titanium  tungsten  
Interfacial Strengthening of Graphene/Aluminum Composites through Point Defects: A First-Principles Study 期刊论文
NANOMATERIALS, 2021, 卷号: 11, 期号: 3, 页码: 15
Authors:  Zhang, Xin;  Wang, Shaoqing
Favorite  |  View/Download:23/0  |  Submit date:2021/10/15
Stone–  Wales defect  single vacancy  double vacancy  interfacial bonding strength  mechanical properties  graphene  Al composites  
Interfacial Strengthening of Graphene/Aluminum Composites through Point Defects: A First-Principles Study 期刊论文
NANOMATERIALS, 2021, 卷号: 11, 期号: 3, 页码: 15
Authors:  Zhang, Xin;  Wang, Shaoqing
Favorite  |  View/Download:23/0  |  Submit date:2021/10/15
Stone–  Wales defect  single vacancy  double vacancy  interfacial bonding strength  mechanical properties  graphene  Al composites  
First-principles investigation on the bonding mechanisms of two-dimensional carbon materials on the transition metals surfaces 期刊论文
RSC ADVANCES, 2020, 卷号: 10, 期号: 71, 页码: 43412-43419
Authors:  Zhang, Xin;  Sun, Shenghui;  Wang, Shaoqing
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Intrinsic molecular vibration and rigorous vibrational assignment of benzene by first-principles molecular dynamics 期刊论文
SCIENTIFIC REPORTS, 2020, 卷号: 10, 期号: 1, 页码: 14
Authors:  Wang, Shaoqing
Favorite  |  View/Download:29/0  |  Submit date:2021/02/02
First-principles investigation on the bonding mechanism between graphyne and the (111) surface of Cu, Ag and Au 期刊论文
Materials Research Express, 2020, 卷号: 7, 期号: 6
Authors:  Sun,Shenghui;  Zhang,Xin;  Wang,Shaoqing
Favorite  |  View/Download:65/0  |  Submit date:2021/02/02
first-principles calculation  graphyne-metal interface  adsorption type  lattice mismatch  bonding mechanism  
First-principles investigation of the microscopic mechanism of the physical and chemical mixed adsorption of graphene on metal surfaces 期刊论文
RSC ADVANCES, 2019, 卷号: 9, 期号: 56, 页码: 32712-32720
Authors:  Zhang, Xin;  Wang, Shaoqing
Favorite  |  View/Download:25/0  |  Submit date:2021/02/02
Efficiently Calculating Anharmonic Frequencies of Molecular Vibration by Molecular Dynamics Trajectory Analysis 期刊论文
ACS OMEGA, 2019, 卷号: 4, 期号: 5, 页码: 9271-9283
Authors:  Wang, Shaoqing
Favorite  |  View/Download:28/0  |  Submit date:2021/02/02