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New Technique for AB Initio Atomistic Potentials and Application to Thermal Expansion of Ni/Cr Alloys

Published online by Cambridge University Press:  01 January 1992

J. Mei ,
B.R. Cooper ,
Y.G. Hao ,
S.P. Lim  and
F.L. VanScoy
J. Mei
Affiliation:
West Virginia University, Department of Physics, Morgantown, WV 26506.
B.R. Cooper
Affiliation:
West Virginia University, Department of Physics, Morgantown, WV 26506.
Y.G. Hao
Affiliation:
West Virginia University, Department of Physics, Morgantown, WV 26506.
S.P. Lim
Affiliation:
West Virginia University, Department of Physics, Morgantown, WV 26506.
F.L. VanScoy
Affiliation:
West Virginia University, Department of Computer Science, Morgantown, WV 26506.
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Abstract

A scheme of developing ab initio many body potentials based on total energy calculations within density functional theory (DFT) is presented and demonstrated for transition metal alloys. An ab initio interatomic potential for Ni/Cr alloys is constructed with no input from experimental data. Molecular dynamics simulations have been performed to study thermal expansions. The coefficient of thermal expansion (CTE) has been calculated over a wide range of temperature, and good agreement is obtained between theory and experiment.

Information

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 291: Symposium O – Materials Theory and Modeling , 1992 , 15
Copyright
Copyright © Materials Research Society 1993

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References

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