Development of a Method for Making Interatomic Potential: An Application to Metallic Systems

Abstract:

Article Preview

A method for making interatomic potentials is proposed and is applied to Cu-Zr-Hf-Ni- Al bulk-metallic-glass systems. The method consists of three steps. Firstly, potential function form is determined so that bonding nature can be described. Secondly, materials properties used for fitting are selected so that the potential has enough robustness. Here, it is noted that materials properties must be added in accordance with the purpose of the study. Finally, potential parameters have been optimized using global-search procedure. Developed potential well reproduces material properties of them.

Info:

Periodical:

Materials Science Forum (Volumes 539-543)

Main Theme:

Edited by:

T. Chandra, K. Tsuzaki, M. Militzer , C. Ravindran

Pages:

2123-2128

Citation:

T. Kumagai et al., "Development of a Method for Making Interatomic Potential: An Application to Metallic Systems", Materials Science Forum, Vols. 539-543, pp. 2123-2128, 2007

Online since:

March 2007

Export:

Price:

$38.00

[1] A. Inoue, Progress in Materials Science Vol. 43 (1998), p.365.

[2] T. Kumagai et al., Modelling Simul. Mater. Sci. Eng. (in press).

[3] X. W. Zhou et al., Act. Mat. Vol. 49 (2001), p.4005.

[4] X. W. Zhou et al., Phys. Rev. B, Vol. 69 (2004), p.144113.

[5] R. A. Johnson, Phys. Rev. B, Vol. 39 (1989), p.12554.

[6] G. Kresse and J. Hafner, Phys. Rev. B, Vol. 47 (1993), p. RC558.

[7] F.R. de Boer , R. Boom, W. C. Mattens, A. R. Miedema, and A. K. Nisessen: Cohesion in Metals (North-Holland, Amsterdam, 1988).

[8] D. Nguyen-Manh and D.G. Pettifor, Intermetallics Vol. 7 (1999), p.1095.

[9] C. Kittel: Introduction to Solid State Physics (Wiley-Interscience, New York, 1996).

[10] R. C. Weast: Handbook of Chemistry and Physics, Chemical Rubber (Chemical Rubber, Boca Raton, 1984).

[11] H. Schaefer, R. Gugelmeier, M. Schmolz and A. Seeger, Mater. Sci. Forum Vol. 15-18, p.111 (1987).

[12] G. Simons and H. Wang: Single Crystal Elastic Constants and Calculated Aggregate Properties (MIT, Cambridge, MA, 1977).

[13] C. S. Barret and T. B. Massalski: Structure of Metals 3rd ed. (Oxford, Pergamon, 1980).

[14] M. I. Baskes and R. A . Johnson, Modelling Simul. Mater. Sci. Eng. Vol. 2 (1994), p.147.

[15] E. A. Brandes and G. B. Brook: Smithells Metal Reference Book 7th ed. (Oxford, Butterworths, 1992).