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A modified embedded-atom method interatomic potential for the V-H system

Author:
Shim, Jae-Hyeok  Lee, Young-Su  Fleury, Eric  Cho, Young Whan  Ko, Won-Seok  Lee, Byeong-Joo  


Journal:
CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY


Issue Date:
2011


Abstract(summary):

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.


Page:
302---307


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