Research Papers

Controversy Over Elastic Constants Based on Interatomic Potentials

[+] Author and Article Information
Hanchen Huang

e-mail: hanchen@uconn.edu
Department of Mechanical Engineering
University of Connecticut
Storrs, CT 06269

1Corresponding author.

Contributed by the Materials Division of ASME for publication in the JOURNAL OF ENGINEERING MATERIALS AND TECHNOLOGY. Manuscript received September 24, 2012; final manuscript received November 15, 2012; published online January 23, 2013. Editor: Hussein Zbib.

J. Eng. Mater. Technol 135(1), 011010 (Jan 23, 2013) (5 pages) Paper No: MATS-12-1220; doi: 10.1115/1.4023189 History: Received September 24, 2012; Revised November 15, 2012

A controversy exists among literature reports of constraints on elastic constants. In particular, it has been reported that embedded atom method (EAM) potentials generally impose three constraints on elastic constants of crystals that are inconsistent with experiments. However, it can be shown that some EAM potentials do not impose such constraints at all. This paper first resolves this controversy by identifying the necessary condition when the constraints exist and demonstrating the condition is physically necessary. Furthermore, this paper reports that these three constraints are eliminated under all conditions, by using response EAM (R-EAM) potentials.

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Grahic Jump Location
Fig. 1

Binding energies of a dimer, a trimer, and a tetramer of Zn as a function of the distance between any two atoms; according to (a) the EAM potential [12] and (b) the R-EAM potential. The inset shows the quantum mechanics results.




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