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

Ti-Cr二元和Ti-Cr-N三元体系的修正嵌入原子间势参数

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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.

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