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First-principles so...
First-principles solution to the problem of Mo lattice stability
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- Asker Göransson, Christian (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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- Belonoshko, Anatoly B. (author)
- KTH,Kondenserade materiens teori,Applied Materials Physics, Department of Material Science and Engineering, The Royal Institute of Technology, Stockholm
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- Mikhaylushkin, Arkady S. (author)
- Linköpings universitet,Tekniska högskolan,Teoretisk Fysik
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- Abrikosov, Igor A. (author)
- Linköpings universitet,Teoretisk Fysik,Tekniska högskolan
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(creator_code:org_t)
- 2008
- 2008
- English.
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In: Physical Review B. Condensed Matter and Materials Physics. - 1098-0121 .- 1550-235X. ; 77:22
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Subject headings
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- The energy differences between the ground state body-centered structure and closed-packed face-centered structure for transition metals in the middle of the series show unusually large disagreements when they are obtained by the thermochemical approach based on the analysis of experimental data or by first-principles electronic structure calculations. Considering a typical example, the lattice stability of Mo, we present a solution to this long-standing problem. We carry out ab initio molecular dynamics simulations for the two phases at high temperature and show that the configurational energy difference approaches the value derived by means of the thermochemical approach. The main contribution to the effect comes from the modification of the canonical band structure due to anharmonic thermal motion at high temperature.
Keyword
- total-energy calculations
- centered-cubic iron
- wave basis-set
- ab-initio
- earths core
- phase
- molecules
- system
- NATURAL SCIENCES
Publication and Content Type
- ref (subject category)
- art (subject category)
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