Acta Metall Sin  1996, Vol. 32 Issue (8): 805-809    DOI:

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EFFECT OF CALCULATION CELL SIZE ON RESULTS OF MOLECULAR DYNAMICS SIMULATION

LUO Xuan; FEI Weidong (Harbin Institute of Technology; Harbin 150001); QIAN Gefei (Heilongjiang Provincial Survey Design and Research Institute of Hydraulic Power; Harbin 150080); WANG Yuming(Jilin University; Changchun 130023)(Manuscript received 1995-10-06; in revised form 1996-03-20)

LUO Xuan; FEI Weidong (Harbin Institute of Technology; Harbin 150001); QIAN Gefei (Heilongjiang Provincial Survey Design and Research Institute of Hydraulic Power; Harbin 150080); WANG Yuming(Jilin University; Changchun 130023)(Manuscript received 1995-10-06; in revised form 1996-03-20). EFFECT OF CALCULATION CELL SIZE ON RESULTS OF MOLECULAR DYNAMICS SIMULATION. Acta Metall Sin, 1996, 32(8): 805-809.

Abstract References Related Articles Recommended Metrics Download:  PDF(321KB)  Export:  BibTeX | EndNote (RIS)       Abstract  It is necessary to select a suitable size of calculation cell to study the interface by molecular dynamics method, which should both save the calculation time and reduce the effect of the cell size on the results of simulation. The present study indicated that when the cell contains about 1000 atoms, the simulation results are agreement with the macro-law. Correspondent: LUO Xuan,(Campus Box 433, Harbin institute of Technology, Harbin 150001) Key words:  molecular dynamics      interface      bending behaviour      Received:  18 August 1996      Service E-mail this article Add to citation manager E-mail Alert RSS （） Articles by authors URL:  https://www.ams.org.cn/EN/     OR     https://www.ams.org.cn/EN/Y1996/V32/I8/805 1RiceBM,MurthyCS,GarretBC．SurfSci,1992;276:2262Blaisten-BarojasE,ZachariahMR．PhysRev,1992,45B:44033RahmanTS,BlackJE．PhysRev,1993;45B:55304TomonoriI,KhorKE,SarmaD．PhysRev,1989;40B:97155EthierS,LewisLJ．JMaterRes,1992;7:28176YanH,HuX,JonssonH．SurfSci,1994;316:1817ToddBD,Lynden-BellRM．SurfSci,1993;281:1918YangLQ,RahmanTS．SurfSci,1992;278:4079吴代鸣．固体物理学．长春:吉林大学出版社,1986:5510HermanMA,SitterH．In:PanishMBed．,Molecular-BeamEpitaxy,Berlin:Springer,1989:8911ShuZhen,DaviesGJ．PhysStatusSolidi,1983;78a:59512KittleC著,杨顺华等译．固体物理导论．北京:科学出版社,1979:2513RahmanA．PhysRev,1964;136A:40514VerletL．PhysRev,1967;98:159. [1] WANG Furong, ZHANG Yongmei, BAI Guoning, GUO Qingwei, ZHAO Yuhong. First Principles Calculation of Al-Doped Mg/Mg2Sn Alloy Interface[J]. 金属学报, 2023, 59(6): 812-820. [2] LI Qian, SUN Xuan, LUO Qun, LIU Bin, WU Chengzhang, PAN Fusheng. Regulation of Hydrogen Storage Phase and Its Interface in Magnesium-Based Materials for Hydrogen Storage Performance[J]. 金属学报, 2023, 59(3): 349-370. [3] XIA Dahai, JI Yuanyuan, MAO Yingchang, DENG Chengman, ZHU Yu, HU Wenbin. Localized Corrosion Mechanism of 2024 Aluminum Alloy in a Simulated Dynamic Seawater/Air Interface[J]. 金属学报, 2023, 59(2): 297-308. [4] ZHOU Xiaobin, ZHAO Zhanshan, WANG Wanxing, XU Jianguo, YUE Qiang. Physical and Mathematical Simulation on the Bubble Entrainment Behavior at Slag-Metal Interface[J]. 金属学报, 2023, 59(11): 1523-1532. [5] ZHENG Shijian, YAN Zhe, KONG Xiangfei, ZHANG Ruifeng. Interface Modifications on Strength and Plasticity of Nanolayered Metallic Composites[J]. 金属学报, 2022, 58(6): 709-725. [6] DING Zongye, HU Qiaodan, LU Wenquan, LI Jianguo. In Situ Study on the Nucleation, Growth Evolution, and Motion Behavior of Hydrogen Bubbles at the Liquid/ Solid Bimetal Interface by Using Synchrotron Radiation X-Ray Imaging Technology[J]. 金属学报, 2022, 58(4): 567-580. [7] LI Haiyong, LI Saiyi. Effect of Temperature on Migration Behavior of <111> Symmetric Tilt Grain Boundaries in Pure Aluminum Based on Molecular Dynamics Simulations[J]. 金属学报, 2022, 58(2): 250-256. [8] LU Lei, ZHAO Huaizhi. Progress in Strengthening and Toughening Mechanisms of Heterogeneous Nanostructured Metals[J]. 金属学报, 2022, 58(11): 1360-1370. [9] HU Biao, ZHANG Huaqing, ZHANG Jin, YANG Mingjun, DU Yong, ZHAO Dongdong. Progress in Interfacial Thermodynamics and Grain Boundary Complexion Diagram[J]. 金属学报, 2021, 57(9): 1199-1214. [10] ZHAO Yuhong, JING Jianhui, CHEN Liwen, XU Fanghong, HOU Hua. Current Research Status of Interface of Ceramic-Metal Laminated Composite Material for Armor Protection[J]. 金属学报, 2021, 57(9): 1107-1125. [11] LIU Yue, TANG Pengzheng, YANG Kunming, SHEN Yiming, WU Zhongguang, FAN Tongxiang. Research Progress on the Interface Design and Interface Response of Irradiation Resistant Metal-Based Nanostructured Materials[J]. 金属学报, 2021, 57(2): 150-170. [12] WANG Shihong, LI Jian, CHAI Feng, LUO Xiaobing, YANG Caifu, SU Hang. Influence of Solution Temperature on γ→ε Transformation and Damping Capacity of Fe-19Mn Alloy[J]. 金属学报, 2020, 56(9): 1217-1226. [13] LIANG Jinjie, GAO Ning, LI Yuhong. Interaction Between Interstitial Dislocation Loop and Micro-Crack in bcc Iron Investigated by Molecular Dynamics Method[J]. 金属学报, 2020, 56(9): 1286-1294. [14] WANG Fuqiang, LIU Wei, WANG Zhaowen. Effect of Local Cathode Current Increasing on Bath-Metal Two-Phase Flow Field in Aluminum Reduction Cells[J]. 金属学报, 2020, 56(7): 1047-1056. [15] YU Jiaying, WANG Hua, ZHENG Weisen, HE Yanlin, WU Yurui, LI Lin. Effect of the Interface Microstructure of Hot-Dip Galvanizing High-Strength Automobile Steel on Its Tensile Fracture Behaviors[J]. 金属学报, 2020, 56(6): 863-873. No Suggested Reading articles found! Viewed Full text Abstract Cited   Shared      Discussed