Second nearest neighbor modified embedded atom method interatomic potentials for TiCxN1-x ternary systems
link https://doi.org/10.1016/j.commatsci.2023.112615account_box Araya-Barr, A.account_box Garcia, G.account_box Arias-Camacho, I.account_box Espinoza, C.account_box Lee, Byeong-Jooaccount_box Ramos-Moore, E.
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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.
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| Autor | Araya-Barr, A. Garcia, G. Arias-Camacho, I. Espinoza, C. Lee, Byeong-Joo Ramos-Moore, E. |
| Título | Second nearest neighbor modified embedded atom method interatomic potentials for TiCxN1-x ternary systems |
| Revista | Computational materials science |
| ISSN | 0927-0256 |
| ISSN electrónico | 1879-0801 |
| Volumen | 231 |
| Fecha de publicación | 2024 |
| Resumen | 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. |
| Derechos | acceso restringido |
| DOI | 10.1016/j.commatsci.2023.112615 |
| Enlace | |
| Id de publicación en WoS | WOS:001106119100001 |
| Palabra clave | Molecular dynamics Interatomic potential 2NN MEAM Titanium Carbo-Nitride Mechanical properties Lattice parameter |
| Tema ODS | 07 Affordable and Clean Energy |
| Tema ODS español | 07 Energía asequible y no contaminante |
| Tipo de documento | artículo |