Browsing by Author "Lee, Byeong-Joo"

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    Second nearest neighbor modified embedded atom method interatomic potentials for TiCxN1-x ternary systems
    (2024) Araya-Barr, A.; Garcia, G.; Arias-Camacho, I.; Espinoza, C.; Lee, Byeong-Joo; Ramos-Moore, E.
    New potential parameters for the Ti-C-N ternary system based on the second nearest neighbor modified embedded atom method (2NN MEAM) are reported. The parameters were developed starting from published binary systems for Ti-C and Ti-N and fitted using published data of lattice constants, formation enthalpy, bulk modulus, elastic constants, and surface properties for several C/N ratios in the cubic B1 structure. The simulated systems using the new parameters show agreement with structural and elastic experimental and first-principles values. Our results highlight novel methods to calculate several mechanical and thermal properties of TiCxN1-x systems.