Ab initio lattice dynamics of CoH and NiH

▶ First principles lattice dynamics for 3d-metals hydrides are performed. ▶ No phase transition in the hydrides under pressure is observed. ▶ Atomic bonding in CoH is stronger than that in NiH. Ground state parameters and lattice dynamics of CoH and NiH phases are studied by means of the state-of-th...

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Published inJournal of alloys and compounds Vol. 509; pp. S857 - S859
Main Authors Belov, M.P., Isaev, E.I., Vekilov, Yu.Kh
Format Journal Article
LanguageEnglish
Published Elsevier B.V 01.09.2011
Subjects
Ab initio
Alloys
Dynamic tests
Dynamics
Ground state
Hydrides
Lattice dynamics
Lattices
Mathematical analysis
Phases
Pseudopotentials
TECHNOLOGY
TEKNIKVETENSKAP
Thermodynamics
Thermodynamics
Ab initio
Hydrides
Lattice dynamics
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Summary:▶ First principles lattice dynamics for 3d-metals hydrides are performed. ▶ No phase transition in the hydrides under pressure is observed. ▶ Atomic bonding in CoH is stronger than that in NiH. Ground state parameters and lattice dynamics of CoH and NiH phases are studied by means of the state-of-the-art ab initio pseudopotentials methods. Calculated ground state parameters and phonon DOS are in rather good agreement with available experimental data. No phase transformation for CoH and NiH was found in a wide pressure and temperature range.
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ISSN:0925-8388
1873-4669
1873-4669
DOI:10.1016/j.jallcom.2010.09.164