Development of a Method for Making Interatomic Potential: An Application to Metallic Systems
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.
T. Chandra, K. Tsuzaki, M. Militzer , C. Ravindran
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