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

SB Ding and Y Li and YY Luo and ZM Wu and XQ Wang, FRONTIERS IN CHEMISTRY, 9, 773015 (2021).

DOI: 10.3389/fchem.2021.773015

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.

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