Development and application of Ni-Ti and Ni-Al-Ti2NN-MEAM interatomic potentials for Ni-base superalloys
SCIE
SCOPUS
- Title
- Development and application of Ni-Ti and Ni-Al-Ti2NN-MEAM interatomic potentials for Ni-base superalloys
- Authors
- Kim, Young-Kwang; Kim, Hong-Kyu; Jung, Woo-Sang; Lee, Byeong-Joo
- Date Issued
- 2017-11
- Publisher
- ELSEVIER SCIENCE BV
- Abstract
- 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.
- Keywords
- GRAIN-BOUNDARY SEGREGATION; ATOMISTIC SIMULATIONS; LATTICE-PARAMETERS; ALLOYING ELEMENTS; ELASTIC-CONSTANTS; ATOM-PROBE; NICKEL; 1ST-PRINCIPLES; TRANSFORMATION; TRANSITION
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/107784
- DOI
- 10.1016/j.commatsci.2017.08.002
- ISSN
- 0927-0256
- Article Type
- Article
- Citation
- COMPUTATIONAL MATERIALS SCIENCE, vol. 139, page. 225 - 233, 2017-11
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