Development and application of Ni-Ti and Ni-Al-Ti 2NN-MEAM interatomic potentials for Ni-base superalloys

Title
Development and application of Ni-Ti and Ni-Al-Ti 2NN-MEAM interatomic potentials for Ni-base superalloys
Authors
정우상김영광김홍규이병주
Keywords
Atomistic simulation; Ni-Al-Ti superalloys; Modified embedded-atom method
Issue Date
2017-11
Publisher
Computational materials science
Citation
VOL 139-233
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 γ′, γ-γ′ phase transition, and segregation on grain boundaries) in Ni-Al-Ti ternary superalloys.
URI
http://pubs.kist.re.kr/handle/201004/66220
ISSN
0927-0256
Appears in Collections:
KIST Publication > Article
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