Modified Embedded-Atom Interatomic Potential Parameters of the Ti-Cr Binary and Ti-Cr-N Ternary Systems

Shoubing Ding; Yue Li; Yiying Luo; Zhimin Wu; Xinqiang Wang

doi:10.3389/fchem.2021.773015

Modified Embedded-Atom Interatomic Potential Parameters of the Ti-Cr Binary and Ti-Cr-N Ternary Systems

Front Chem. 2021 Oct 29:9:773015. doi: 10.3389/fchem.2021.773015. eCollection 2021.

Authors

Shoubing Ding^{1

2}, Yue Li¹, Yiying Luo¹, Zhimin Wu¹, Xinqiang Wang²

Affiliations

¹ Chongqing Key Laboratory of Photoelectric Functional Materials, College of Physics and Electronic Engineering, Chongqing Normal University, Chongqing, China.
² School of Physics, Chongqing University, Chongqing, China.

Abstract

The second nearest-neighbor modified embedded-atom method (2NN MEAM) potential parameters of the Ti-Cr binary and Ti-Cr-N ternary systems are optimized in accordance with the 2NN MEAM method. The novel constructed potential parameters can well reproduce the multiple fundamental physical characteristics of binary and ternary systems and reasonably agree with the first-principles calculation or experimental data. Thus, the newly constructed 2NN MEAM potential parameters can be used for atomic simulations to determine the underlying principle of the hardness enhancement of TiN/CrN multilayered coatings.

Keywords: 2NN MEAM; Ti-Cr-N ternary system; atomic simulation; interaction potential PACS:31.15.bu; 62.20.dq; 68.35.-p; 71.15.Nc; multilayered coatings.