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Effect of grain boundary structures on the behavior of He defects in Ni: An atomistic study 期刊论文
CHINESE PHYSICS B, 2017, 卷号: 26, 期号: 9, 页码: -
Authors:  Gong, HF;  Yan, Y;  Zhang, XS;  Lv, W;  Liu, T;  Ren, QS
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Embedded-atom Potentials  Fcc Metals  Alpha-fe  Helium  Fusion  Irradiation  Energies  Nickel  Alloys  Steel  
Helium nano-bubble bursting near the nickel surface 期刊论文
CHINESE PHYSICS B, 2017, 卷号: 26, 期号: 11, 页码: -
Authors:  Gong, HF;  Liu, M;  Gao, F;  Li, R;  Yan, Y;  Huang, H;  Liu, T;  Ren, QS
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Embedded-atom Potentials  Point-defect Properties  Molecular-dynamics  Gas-release  Metals  Tungsten  Implantation  Irradiation  Impurities  Diffusion  
DFT investigations of uranium complexation with amidoxime-, carboxyl- and mixed amidoxime/carboxyl-based host architectures for sequestering uranium from seawater 期刊论文
INORGANICA CHIMICA ACTA, 2016, 卷号: 441, 期号: -, 页码: 117—125
Authors:  Guo, XJ;  Xiong, XG;  Li, C;  Gong, HF;  Huai, P;  Hu, JT;  Jin, C;  Huang, LL;  Wu, GZ;  Guo, XJ (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
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Ab-initio Pseudopotentials  Sea-water  Methacrylic-acid  Parameter Sets  Uranyl-ion  Density  Recovery  Extraction  Acrylonitrile  Coordination  
Development of a pair potential for Ni-He 期刊论文
JOURNAL OF NUCLEAR MATERIALS, 2016, 卷号: 472, 期号: -, 页码: 105—109
Authors:  Zhang, W;  Wang, CB;  Gong, HF;  Xu, ZJ;  Ren, CL;  Dai, JX;  Huai, P;  Zhu, ZY;  Deng, HQ;  Hu, WY;  Zhang, W (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
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Initio Molecular-dynamics  Total-energy Calculations  Wave Basis-set  Fe-he  Helium  Metals  Nickel  Iron  Simulations  Transition  
The energy and stability of helium-related cluster in nickel: A study of molecular dynamics simulation 期刊论文
NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 2016, 卷号: 368, 期号: -, 页码: 75—80
Authors:  Gong, HF;  Wang, CB;  Zhang, W;  Xu, J;  Huai, P;  Deng, HQ;  Hu, WY;  Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Nucl Mat & Engn, Shanghai 201800, Peoples R China.
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Vacancy Clusters  Thermal-stability  Grain-boundaries  Metals  Potentials  Behavior  Defects  Fe  Embrittlement  Impurities  
Atomistic Simulations of the Effect of Helium on the Dissociation of Screw Dislocations in Nickel 期刊论文
CHINESE PHYSICS LETTERS, 2016, 卷号: 33, 期号: 2, 页码: —
Authors:  Xu, J;  Wang, CB;  Zhang, W;  Ren, CL;  Gong, HF;  Huai, P;  Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Shanghai 201800, Peoples R China.
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Molecular-dynamics Simulation  Structural-materials  Edge Dislocations  Stress  Crystals  Aluminum  Atoms  Loops  Ni  
Atomistic simulation of the trapping capability of He- vacancy defects at Ni Sigma 3(1(1)over-bar2)[110] grain boundary 期刊论文
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 2016, 卷号: 24, 期号: 8, 页码: -
Authors:  Gong, HF;  Wang, CB;  Zhang, W;  Huai, P;  Lu, W;  Zhu, ZY;  Huai, P (reprint author), Chinese Acad Sci, Shanghai Inst Appl Phys, Div Nucl Mat & Engn, Shanghai 201800, Peoples R China.;  Huai, P (reprint author), Chinese Acad Sci, Key Lab Nucl Radiat & Nucl Energy Technol, Shanghai 201800, Peoples R China.
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Molecular Dynamics  Binding Strength  He Defect  Grain Boundary  
A molecular dynamics study of helium diffusion and clustering in fcc nickel 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 107, 页码: 54—57
Authors:  Wang, CB;  Ren, CL;  Zhang, W;  Gong, HF;  Huai, P;  Zhu, ZY;  Deng, HQ;  Hu, WY
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Principles Calculations  Bcc Iron  Metals  Tungsten  Potentials  Energies  Hydrogen  Defects  Bubbles  Surface  
Molecular dynamics simulation of energetic Cu-55 clusters deposition on a Fe (001) surface 期刊论文
COMPUTATIONAL MATERIALS SCIENCE, 2015, 卷号: 97, 页码: 165—171
Authors:  Zhang, SX;  Li, GP;  Gong, HF;  Gao, N;  Chen, XZ;  Wang, ZG
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Cu/fe/cu/si(111) Ultrathin Films  Computer-simulation  Magnetic-properties  Cu  Substrate  Layers  
How water molecules affect the catalytic activity of hydrolases - A XANES study of the local structures of peptide deformylase 期刊论文
SCIENTIFIC REPORTS, 2014, 卷号: 4
Authors:  Cui, PX;  Wang, Y;  Chu, WS;  Guo, XY;  Yang, FF;  Yu, MJ;  Zhao, HF;  Dong, YH;  Xie, YN;  Gong, WM;  Wu, ZY;  chuws@ustc.edu.cn;  wgong@sun5.ibp.ac.cn;  wuzy@ustc.edu.cn
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X-ray-absorption  Bacterium Leptospira-interrogans  Iron-molybdenum Cofactor  Escherichia-coli  k Edges  Spectra  Protein  Metal  Spectroscopy  Insight