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Abstracts
The electronic properties and structural phase transition of bulk rhodium hydride are analyzed using density functional theory calculations with the generalized gradient approximations. The sequent phase transition is observed in bulk rhodium hydride. The predicted new high pressure phase of rhodium hydride is hexagonal NiAs type. The atomic geometry, adsorption energy, and binding energy of the Rh (111) surface are computed. The calculated surface energy for Rh (111) surface is 1.06349 eV and the maximum adsorption energy is obtained in 6×1 phase as 2.8617 eV. The relaxed geometries show that hydrogen has a strong influence on the interlayer distance.
Discipline
- 62.20.-x: Mechanical properties of solids
- 61.50.Ks: Crystallographic aspects of phase transformations; pressure effects(see also 81.30.Hd in materials science)
- 31.15.A-: Ab initiocalculations
- 68.35.Md: Surface thermodynamics, surface energies(see also 05.70.Np Interface and surface thermodynamics in statistical physics, thermodynamics and nonlinear dynamical systems; 65.40.gp Surface energy in thermal properties of condensed matter)
Journal
Year
Volume
Issue
Pages
29-35
Physical description
Dates
published
2014-01
received
2012-05-09
(unknown)
2013-09-24
Contributors
author
- N.M.S.S. Vellaichamy Nadar College, Madurai, Tamil nadu-625019, India
author
- N.M.S.S. Vellaichamy Nadar College, Madurai, Tamil nadu-625019, India
author
- N.M.S.S. Vellaichamy Nadar College, Madurai, Tamil nadu-625019, India
author
- Department of Physics and Nanotechnology, SRM University, Chennai, Tamil nadu-603203, India
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bwmeta1.element.bwnjournal-article-appv125n105kz