Interatomic Potentials for NiZr Alloys from Experimental and Ab initio Calculations

Chemical Research in Chinese Universities ›› 2002, Vol. 18 ›› Issue (1): 38-41.

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Interatomic Potentials for NiZr Alloys from Experimental and Ab initio Calculations

TAN Kai, LIN Meng-hai, WANG Nan-qin, ZHANG Qian-er

Department of Chemistry, Xiamen University, Xiamen 361005, P. R. China

Received:2001-02-27 Online:2002-01-24 Published:2011-08-04
Supported by:
Supported by the National Natural Science Foundation of China(No.29892166, 29803006, 29983001).

Abstract

Abstract: We applied an approach to the development of many-body interatomic potentials for NiZr alloys, gaining an improved accuracy and reliability. The functional form of the potential is that of the embedded method, but it has been improved as follows. (1) The database used for the development of the potential includes both experimental data and a large set of energies of different structures of the alloys generated by Fab initio calculations. (2) The optimum parametrization of the potential for the given database is obtained by fitting.Using this approach we developed reliable interatomic potentials for Ni and Zr. The potential accurately reproduces basic equilibrium properties of the alloys.

Key words: Ab initio, NiZr alloy, Many-body interatomic potential

TAN Kai, LIN Meng-hai, WANG Nan-qin, ZHANG Qian-er. Interatomic Potentials for NiZr Alloys from Experimental and Ab initio Calculations[J]. Chemical Research in Chinese Universities, 2002, 18(1): 38-41.

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Interatomic Potentials for NiZr Alloys from Experimental and Ab initio Calculations

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