Second nearest neighbor modified embedded atom method interatomic potentials for TiCxN1-x ternary systems

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dc.contributor.authorAraya-Barr, A.
dc.contributor.authorGarcia, G.
dc.contributor.authorArias-Camacho, I.
dc.contributor.authorEspinoza, C.
dc.contributor.authorLee, Byeong-Joo
dc.contributor.authorRamos-Moore, E.
dc.date.accessioned2025-01-20T17:11:20Z
dc.date.available2025-01-20T17:11:20Z
dc.date.issued2024
dc.description.abstractNew 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.
dc.fuente.origenWOS
dc.identifier.doi10.1016/j.commatsci.2023.112615
dc.identifier.eissn1879-0801
dc.identifier.issn0927-0256
dc.identifier.urihttps://doi.org/10.1016/j.commatsci.2023.112615
dc.identifier.urihttps://repositorio.uc.cl/handle/11534/91175
dc.identifier.wosidWOS:001106119100001
dc.language.isoen
dc.revistaComputational materials science
dc.rightsacceso restringido
dc.subjectMolecular dynamics
dc.subjectInteratomic potential
dc.subject2NN MEAM
dc.subjectTitanium Carbo-Nitride
dc.subjectMechanical properties
dc.subjectLattice parameter
dc.subject.ods07 Affordable and Clean Energy
dc.subject.odspa07 Energía asequible y no contaminante
dc.titleSecond nearest neighbor modified embedded atom method interatomic potentials for TiCxN1-x ternary systems
dc.typeartículo
dc.volumen231
sipa.indexWOS
sipa.trazabilidadWOS;2025-01-12
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