Description of crystal defect properties in BCC Cr with extended Finnis–Sinclair potential

Abstract

Purpose

The purpose of this study is to propose extended potentials and investigate the applicability of extended Finnis–Sinclair (FS) potential to Cr with the unit cell structure of body-centered cubic (BCC Cr).

Design/methodology/approach

The parameters of each potential are determined by fitting the elastic constants, cohesive energy and mono-vacancy formation energy. Furthermore, the ability of the extended FS potential to describe the crystal defect properties is tested. Finally, the applicability of reproducing the thermal properties of Cr is discussed.

Findings

The internal relationship between physical properties and potential function is revealed. The mathematical relationship between physical properties and potential function is derived in detail. The extended FS potential performs well in reproducing physical properties of BCC Cr, such as elastic constants, cohesive energy, surface energy and the properties of vacancy et al. Moreover, good agreement is obtained with the experimental data for predicting the melting point, specific heat and coefficient of thermal expansion.

Originality/value

In this study, new extended potentials are proposed. The extended FS potential is able to reproduce the physical and thermal properties of BCC Cr. Therefore, the new extended potential can be used to describe the crystal defect properties of BCC Cr.

Citation

Wei, L., Zhou, F., Wang, S., Hao, W., Liu, Y. and Zhu, J. (2022), "Description of crystal defect properties in BCC Cr with extended Finnis–Sinclair potential", Multidiscipline Modeling in Materials and Structures, Vol. 18 No. 6, pp. 997-1015. https://doi.org/10.1108/MMMS-08-2022-0143