Kim, Young-Kwang Kim, Hong-Kyu Jung, Woo-Sang Lee, Byeong-Joo 2024-01-20T00:04:33Z 2024-01-20T00:04:33Z 2021-09-03 2017-11 0927-0256 https://pubs.kist.re.kr/handle/201004/122131 Interatomic potentials for the Ni-Ti and Ni-Al-Ti systems have been developed based on the second nearest-neighbor modified embedded-atom method (2NN-MEAM) formalism. The Ni-Ti binary potential reproduces fundamental materials properties (structural, elastic, thermodynamic, and thermal stability) of alloy systems in reasonable agreement with experiments, first-principles calculations and thermodynamic calculations. Atomistic simulations using the Ni-Al-Ti ternary potential validate that the potential can be applied successfully to atomic-scale investigations to clarify the effects of titanium on important materials phenomena (site preference in gamma', gamma-gamma' phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys. (C) 2017 Elsevier B.V. All rights reserved. English ELSEVIER SCIENCE BV GRAIN-BOUNDARY SEGREGATION ATOMISTIC SIMULATIONS LATTICE-PARAMETERS ALLOYING ELEMENTS ELASTIC-CONSTANTS ATOM-PROBE NICKEL 1ST-PRINCIPLES TRANSFORMATION TRANSITION Development and application of Ni-Ti and Ni-Al-Ti2NN-MEAM interatomic potentials for Ni-base superalloys Article 10.1016/j.commatsci.2017.08.002 1 COMPUTATIONAL MATERIALS SCIENCE, v.139, pp.225 - 233 COMPUTATIONAL MATERIALS SCIENCE 139 225 233 scie scopus 000411749000027 2-s2.0-85029384121 Materials Science, Multidisciplinary Materials Science Article GRAIN-BOUNDARY SEGREGATION ATOMISTIC SIMULATIONS LATTICE-PARAMETERS ALLOYING ELEMENTS ELASTIC-CONSTANTS ATOM-PROBE NICKEL 1ST-PRINCIPLES TRANSFORMATION TRANSITION Atomistic simulation Ni-Al-Ti superalloys Modified embedded-atom method