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Dynamic stability of palladium hydride: An ab initio study
Moscow MV Lomonosov State University.
Moscow MV Lomonosov State University.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics . Linköping University, The Institute of Technology.
Russian Academy of Science.
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2011 (English)In: INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, ISSN 0360-3199, Vol. 36, no 1, 1254-1258 p.Article in journal (Refereed) Published
Abstract [en]

We present results of our ab initio studies of electronic and dynamic properties of ideal palladium hydride PdH and its vacancy ordered defect phase Pd(3)VacH(4) ("Vac" - vacancy on palladium site) with L1(2) crystal structure found experimentally and studied theoretically. Quantum and thermodynamic properties of these hydrides, such as phonon dispersion relations and the vacancy formation enthalpies have been studied. Dynamic stability of the defect phase Pd(3)VacH(4) with respect to different site occupation of hydrogen atoms at the equilibrium state and under pressure was analyzed. It was shown that positions of hydrogen atoms in the defect phase strongly affect its stability and may be a reason for further phase transitions in the defect phase.

Place, publisher, year, edition, pages
Elsevier Science B.V., Amsterdam. , 2011. Vol. 36, no 1, 1254-1258 p.
Keyword [en]
Hydrides, Vacancies, Ab initio calculations, Phonons, Dynamic stability
National Category
Engineering and Technology
URN: urn:nbn:se:liu:diva-67017DOI: 10.1016/j.ijhydene.2010.06.130ISI: 000288102700144OAI: diva2:406224
Original Publication: L E Isaeva, D I Bazhanov, Eyvas Isaev, S V Eremeev, S E Kulkova and Igor Abrikosov, Dynamic stability of palladium hydride: An ab initio study, 2011, INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, (36), 1, 1254-1258. Copyright: Elsevier Science B.V., Amsterdam. Available from: 2011-03-25 Created: 2011-03-25 Last updated: 2011-03-31

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