A modified embedded-atom method interatomic potential for the V-H system
SCIE
SCOPUS
- Title
- A modified embedded-atom method interatomic potential for the V-H system
- Authors
- Shim, JH; Lee, YS; Fleury, E; Cho, YW; Ko, WS; Lee, BJ
- Date Issued
- 2011-09
- Publisher
- PERGAMON-ELSEVIER SCIENCE LTD
- Abstract
- An interatomic potential for the vanadium-hydrogen binary system has been developed based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) potential formalism, in combination with the previously developed potentials for V and H. Also, first-principles calculation has been carried out to provide data on the physical properties of this system, which are necessary for the optimization of the potential parameters. The developed potential reasonably reproduces the fundamental physical properties (thermodynamic, diffusion, elastic and volumetric properties) of V-rich bcc solid solution and some of the vanadium hydride phases. The applicability of this potential to the development of V-based alloys for hydrogen applications is discussed. (C) 2011 Elsevier Ltd. All rights reserved.
- Keywords
- Hydrogen separation membrane; Vanadium-hydrogen; Interatomic potential; Molecular dynamics; Physical property; HYDROGEN PERMEATION CHARACTERISTICS; THERMODYNAMIC PROPERTIES; ELECTRONIC-PROPERTIES; AL ALLOYS; VANADIUM; DIFFUSION; DEUTERIUM; PHASE; NB; TI
- URI
- https://oasis.postech.ac.kr/handle/2014.oak/15890
- DOI
- 10.1016/J.CALPHAD.2011.04.007
- ISSN
- 0364-5916
- Article Type
- Article
- Citation
- CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, vol. 35, no. 3, page. 302 - 307, 2011-09
- Files in This Item:
- There are no files associated with this item.
Items in DSpace are protected by copyright, with all rights reserved, unless otherwise indicated.