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Theoretical Exploration of Properties of Iron-Silicon Interface Constructed by Depositing Fe on Si(111)-(7x7) 期刊论文
MOLECULES, 2023, 卷号: 28, 期号: 20, 页码: 13./通讯作者：Yin, Jun-Qing
Authors:  Yin, JunQing;  Zhang, YanPing;  You, Yong;  Wang, ZhenHua;  Zhao, JianQiang;  Peng Q(彭庆)
Adobe PDF(5466Kb)  |  Favorite  |  View/Download：152/21  |  Submit date：2023/11/28
iron  Si(111)-(7x7)  iron-silicon interface  CO adsorption  density functional theory  
Computational Screening of Single Atoms Anchored on Defective Mo2CO2 MXene Nanosheet as Efficient Electrocatalysts for the Synthesis of Ammonia 期刊论文
ADVANCED ENGINEERING MATERIALS, 2021, 页码: 8./通讯作者：Li, Lei, San Hui, Kwan, Li, Jing, Hui, Kwun Nam
Authors:  Wang, Shuo;  Li, Lei;  San Hui, Kwan;  Bin F(宾峰);  Zhou, Wei;  Fan, Xi;  Zalnezhad, E.;  Li, Jing;  Hui, Kwun Nam
Adobe PDF(1142Kb)  |  Favorite  |  View/Download：434/96  |  Submit date：2021/08/16
density functional theory calculations  electrocatalysis  MXene  nitrogen reduction reaction  single-atom catalysts  
Predicting nitrogen and oxygen kinetic isotope effects of nitrate reduction by periplasmic dissimilatory nitrate reductase 期刊论文
GEOCHIMICA ET COSMOCHIMICA ACTA, 2021, 卷号: 293, 页码: 224-239./通讯作者：He, Yuyang
Authors:  He YY(何雨旸);  Zhang, Yining;  Zhang, Siting;  Liu, Yun
Adobe PDF(1099Kb)  |  Favorite  |  View/Download：440/122  |  Submit date：2021/03/03
Transition state theory  Density functional theory  Cutoff model  Solvent effect  Molybdenum enzyme  
Novel atomic-scale mechanism of incipient plasticity in a chemically complex CrCoNi medium-entropy alloy associated with inhomogeneity in local chemical environment 期刊论文
ACTA MATERIALIA, 2020, 卷号: 194, 页码: 283-294./通讯作者：Wang, Yun-Jiang, Dai, Lan-Hong
Authors:  Cao FH(曹富华);  Wang YJ(王云江);  Dai LH(戴兰宏)
Adobe PDF(6678Kb)  |  Favorite  |  View/Download：576/285  |  Submit date：2020/08/26
Dislocation nucleation  Medium-entropy alloy  Local chemical order  Molecular dynamics  Density functional theory  
Mechanical peeling of van der Waals heterostructures: Theory and simulations 期刊论文
EXTREME MECHANICS LETTERS, 2019, 卷号: 30, 页码: 11./通讯作者：Zhao, Ya-Pu
Authors:  Lin H(林慧);  Zhao YP(赵亚溥)
View  |  Adobe PDF(4323Kb)  |  Favorite  |  View/Download：458/201  |  Submit date：2019/09/09
van der Waals heterostructures  Mechanical peeling  Density functional theory  Molecular dynamics simulation  Elasto-peeling length  
高压下δ-Pu结构稳定性、力学性能与电子结构的密度泛函理 期刊论文
RARE METAL MATERIALS AND ENGINEERING, 2018, 卷号: 47, 期号: 5, 页码: 1503-1508
Authors:  朱芫江;  高云亮;  丁雄;  李进平
View  |  Adobe PDF(695Kb)  |  Favorite  |  View/Download：452/138  |  Submit date：2018/07/17
Δ-pu  密度泛函理论  Density Functional Theory  力学性能  Mechanical Property  电子结构  Electronic Structure  高压相变  High Pressure Phase Transition  Delta-pu  
Direct atomic-scale evidence for shear-dilatation correlation in metallic glasses 期刊论文
SCRIPTA MATERIALIA, 2016, 卷号: 112, 页码: 37-41
Authors:  Wang YJ;  Jiang MQ(蒋敏强);  Tian ZL;  Dai LH(戴兰宏);  Wang, YJ (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
View  |  Adobe PDF(1186Kb)  |  Favorite  |  View/Download：534/149  |  Submit date：2016/01/08
Metallic Glasses  Shear-dilatation  Molecular Dynamics  Density Functional Theory  
Total energy equation leading to exchange-correlation functional 期刊论文
Science China-Physics Mechanics & Astronomy, 2015, 卷号: 58, 期号: 5, 页码: 54601
Authors:  Liu F(刘峰);  Wang ZQ(王自强);  Wang, TC (reprint author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China.
View  |  Adobe PDF(413Kb)  |  Favorite  |  View/Download：510/89  |  Submit date：2015/06/11
Density-functional Theory  Exchange-correlation Functional  Bulk Modulus  Band Structure  Aluminum  Silicon  
Grain misorientation and grain-boundary rotation dependent mechanical properties in polycrystalline graphene 期刊论文
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS, 2013, 卷号: 61, 期号: 6, 页码: 1421-1432
Authors:  Wu JT(吴江涛);  Wei YJ(魏宇杰);  Wei, YJ (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China
Adobe PDF(3103Kb)  |  Favorite  |  View/Download：1984/838  |  Submit date：2013/03/06
Polycrystalline Graphene  Grain Misorientation  Grain Boundary Rotation  Disclination  Density Functional Theory Calculation  
Bending rigidity and Gaussian bending stiffness of single-layered graphene 期刊论文
NANO LETTERS, 2013, 卷号: 13, 期号: 1, 页码: 26-30
Authors:  Wei YJ(魏宇杰);  Wang BL(王宝林);  Wu JT(吴江涛);  Yang RG;  Dunn ML;  Wei, YJ (reprint author), Chinese Acad Sci, Inst Mech, LNM, Beijing 100190, Peoples R China.
Adobe PDF(1119Kb)  |  Favorite  |  View/Download：2049/661  |  Submit date：2013/03/07
Bending Rigidity  Gaussian Bending Stiffness  Graphene  Helfrich Hamiltonian  Density Functional Theory