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

作者：Shim Jae Hyeok^*; Lee Young Su; Fleury Eric; Cho Young Whan; Ko Won Seok; Lee Byeong Joo

来源：CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, 2011, 35(3): 302-307.

DOI：10.1016/j.calphad.2011.04.007

• Hydrogen separation membrane
• Vanadium-hydrogen
• Interatomic potential
• Molecular dynamics
• Physical property

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.

• 出版日期2011-9