Acta Metall Sin  1996, Vol. 32 Issue (11): 1184-1188    DOI:

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SURFACE ENERGY OF NiAl ALLOY CALCULATED BY MOLECULAR DYNAMICS SIMULATION

SHA Xianwei; ZHANG Xiumu; CHEN Kuiying; LI Yiyi (Institute of Metal Research; Chinese Academy of Sciences; Shenyang 110015)

SHA Xianwei; ZHANG Xiumu; CHEN Kuiying; LI Yiyi (Institute of Metal Research; Chinese Academy of Sciences; Shenyang 110015). SURFACE ENERGY OF NiAl ALLOY CALCULATED BY MOLECULAR DYNAMICS SIMULATION. Acta Metall Sin, 1996, 32(11): 1184-1188.

Abstract References Related Articles Recommended Metrics Download:  PDF(400KB)  Export:  BibTeX | EndNote (RIS)       Abstract  Via embedded atom type potential and molecular dynamics simulation, surface energies of four low index lattice planes at six different temperatures have been calculated for B2 stoichiometric NiAl alloy. Surface energy increases gradually with the temperature; the closest-packed plane has the lowest surface energy: surface reaction such as reconstruction and compositional preference occurs on some specific surfaces at high temperature. Calculation of surface energy has also been performed for fcc structure Ni with similar method, and the results coincide with the known experiments. Correspondent: SHA Xianwei, Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110015 Key words:  surface energy      NiAl      molecular dynamics      embedded atom type potential      Received:  18 November 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/I11/1184 1闻立时．固态材料界面研究的物理基础．北京:科学出版社,1991:212DawMS,BaskesMI．PhysRevLett,1983;50:12853DawMS,BaskesMI．PhysRev,1984;B29:64434RoseJH,SmithJR,GuineaF,FerranteJ．PhysRev,1984;B29:29635VoterAF,ChenSP．MaterResSocSympProc,1987;82:1756ChenSP,SrolovitzDJ,VoterAF．JMaterRes,1989;4:627MaiyaPS,BlakelyJM,JApplPhys,1967;38:6988HaywardER,GreenoughAP．JInstMet,1959;88:2179沙宪伟,张修睦,陈魁英,李依依．金属学报,1996;32:68510DavisHL,NoonanJR．PhysRevLett,1985;54:566 [1] WANG Hanyu, LI Cai, ZHAO Can, ZENG Tao, WANG Zumin, HUANG Yuan. Direct Alloying of Immiscible Tungsten and Copper Based on Nano Active Structure and Its Thermodynamic Mechanism[J]. 金属学报, 2023, 59(5): 679-692. [2] 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. [3] LIU Ze, NING Hanwei, LIN Zhangqian, WANG Dongjun. Influence of Spark Plasma Sintering Parameters on the Microstructure and Room-Temperature Mechanical Properties of NiAl-28Cr-5.5Mo-0.5Zr Alloy[J]. 金属学报, 2021, 57(12): 1579-1587. [4] 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. [5] LI Meilin, LI Saiyi. Motion Characteristics of <c+a> Edge Dislocation on the Second-Order Pyramidal Plane in Magnesium Simulated by Molecular Dynamics[J]. 金属学报, 2020, 56(5): 795-800. [6] LI Yuancai, JIANG Wugui, ZHOU Yu. Effect of Nanopores on Tensile Properties of Single Crystal/Polycrystalline Nickel Composites[J]. 金属学报, 2020, 56(5): 776-784. [7] LI Yuancai, JIANG Wugui, ZHOU Yu. Effect of Temperature on Mechanical Propertiesof Carbon Nanotubes-Reinforced Nickel Nano-Honeycombs[J]. 金属学报, 2020, 56(5): 785-794. [8] ZHOU Xia,LIU Xiaoxia. Mechanical Properties and Strengthening Mechanism of Graphene Nanoplatelets Reinforced Magnesium Matrix Composites[J]. 金属学报, 2020, 56(2): 240-248. [9] MA Xiaoqiang,YANG Kunjie,XU Yuqiong,DU Xiaochao,ZHOU Jianjun,XIAO Renzheng. Molecular Dynamics Simulation of DisplacementCascades in Nb[J]. 金属学报, 2020, 56(2): 249-256. [10] Junqin SHI,Kun SUN,Liang FANG,Shaofeng XU. Stress Relaxation and Elastic Recovery of Monocrystalline Cu Under Water Environment[J]. 金属学报, 2019, 55(8): 1034-1040. [11] Qingdong ZHANG,Shuo LI,Boyang ZHANG,Lu XIE,Rui LI. Molecular Dynamics Modeling and Studying of Micro-Deformation Behavior in Metal Roll-Bonding Process[J]. 金属学报, 2019, 55(7): 919-927. [12] Jin WANG, Liming YU, Chong LI, Yuan HUANG, Huijun LI, Yongchang LIU. Effect of Different Temperatures on He Atoms Behavior inα-Fe with and without Dislocations[J]. 金属学报, 2019, 55(2): 274-280. [13] Aidong TU, Chunyu TENG, Hao WANG, Dongsheng XU, Yun FU, Zhanyong REN, Rui YANG. Molecular Dynamics Simulation of the Structure and Deformation Behavior of γ/α2 Interface in TiAl Alloys[J]. 金属学报, 2019, 55(2): 291-298. [14] Haifeng ZHANG, Haile YAN, Nan JIA, Jianfeng JIN, Xiang ZHAO. Exploring Plastic Deformation Mechanism of MultilayeredCu/Ti Composites by Using Molecular Dynamics Modeling[J]. 金属学报, 2018, 54(9): 1333-1342. [15] Pengyue ZHAO, Yongbo GUO, Qingshun BAI, Feihu ZHANG. Research of Surface Defects of Polycrystalline Copper Nanoindentation Based on Microstructures[J]. 金属学报, 2018, 54(7): 1051-1058. No Suggested Reading articles found! Viewed Full text Abstract Cited   Shared      Discussed