Many-body Interatomic Potentials for Computer Simulation of Physical Processes in Metals and Alloys

作     者：Kuznetsov, V.M. Rudenskii, G.E. Kadyrov, R.I. Kaminskii, P. 

作者机构：Institute of Strength Physics and Material Science Russian Academy of Sciences Siberian Branch Academicheskii av. 2/1 634048 Tomsk Russian Federation 

出 版 物：《Journal of Materials Science & Technology》 (材料科学技术（英文版）)

年 卷 期：1998年第14卷第5期

页      面：429-433页

核心收录：

学科分类：0817[工学-化学工程与技术] 0806[工学-冶金工程] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0703[理学-化学] 0802[工学-机械工程] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 

主　　题：Nickel 

摘      要：A model of binding forces in metals and alloys, based on the density functional theory and accounted effects of the many-body interactions, was proposed. The developed method can be easily applied for study of metals and alloys by the molecular dynamics simulation. The potentials of interatomic interactions have been found by the proposed method and applied for calculations of equation of state, elastic moduli and phonon dispersion in metals Ni, Al, and alloys NiAl, Ni//3Al. Results of the calculations are in good agreement with known experimental data both for pure metals and alloys. (Edited author abstract) 16 Refs.