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2011--Shim-J-H-Lee-Y-S-Fleury-E-et-al--V-H

Citation: J.-H. Shim, Y.-S. Lee, E. Fleury, Y.W. Cho, W.-S. Ko, and B.-J. Lee (2011), "A modified embedded-atom method interatomic potential for the V–H system", Calphad, 35(3), 302-307. DOI: 10.1016/j.calphad.2011.04.007.
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.

LAMMPS pair_style meam (2011--Shim-J-H--V-H--LAMMPS--ipr1)
See Computed Properties
Notes: These potential files were obtained from http://cmse.postech.ac.kr/home_2nnmeam, accessed Nov 9, 2020. For consistency, the "library.meam_alloy" file for the interaction was renamed here to "VH.meam".
File(s):
See Computed Properties
Notes: Listing found at https://openkim.org.
Link(s):
Date Created: October 5, 2010 | Last updated: July 09, 2021