Second nearest-neighbor modified embedded-atom method interatomic potentials for the Mo-M (M = Al, Co, Cr, Fe, Ni, Ti) binary alloy systems
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- Title
- Second nearest-neighbor modified embedded-atom method interatomic potentials for the Mo-M (M = Al, Co, Cr, Fe, Ni, Ti) binary alloy systems
- Authors
- Oh, Sang-Ho; Kim, Jin-Soo; Park, Chang Seo; Lee, Byeong-Joo
- Date Issued
- 2021-06-15
- Publisher
- Elsevier BV
- Abstract
- Interatomic potentials for the Mo-M (M = Al, Co, Cr, Fe, Ni, Ti) binary alloy systems have been newly developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) formalism. The new interatomic potentials reproduce structural and thermodynamic properties of binary alloys reasonably well. They can be utilized to generate interatomic potentials for Pt-Mo-M multicomponent alloy systems. The present work extends the coverage of the atomistic simulations using 2NN MEAM interatomic potentials into Pt-based multicomponent systems, and the design of efficient noble metal catalysts using atomistic simulations is now enabled with a greater variety of alloying elements.
- Keywords
- STRUCTURAL STABILITY; H-2/CO MIXTURES; THERMODYNAMIC EVALUATION; MECHANICAL-PROPERTIES; PHASE-EQUILIBRIA; SIGMA-PHASE; ELECTROOXIDATION; ELECTROCATALYSTS; TRANSITION; TOLERANCE
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/106673
- DOI
- 10.1016/j.commatsci.2021.110473
- ISSN
- 0927-0256
- Article Type
- Article
- Citation
- COMPUTATIONAL MATERIALS SCIENCE, vol. 194, page. 110473, 2021-06-15
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- There are no files associated with this item.
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