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Thermoelastic properties of random alloys from first-principles theory
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.
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2006 (English)In: Physical Review B. Condensed Matter and Materials Physics, ISSN 1098-0121, E-ISSN 1550-235X, Vol. 73, no 10Article in journal (Refereed) Published
Abstract [en]

We present a first-principles description of the temperature-dependent elastic constants in random alloys. The substitutional disorder is treated using the coherent potential approximation implemented within the frameworks of exact muffin-tin orbitals theory. The temperature effects are approximated as the sum of electronic and thermal expansion contributions. Calculations on pure Nb demonstrate that this approach correctly accounts for the main temperature dependence of cubic elastic constants. When extended to Nb-Zr solid solution, the theoretical results show good agreement with experiments at temperatures less than or similar to 300 K.

Place, publisher, year, edition, pages
2006. Vol. 73, no 10
Keyword [en]
anomalous temperature behavior, cubic transition-metals, elastic-constants, molecular-dynamics, melting-point, zero temperature, potential model, high-pressure, order, approximation
Identifiers
URN: urn:nbn:se:kth:diva-15568DOI: 10.1103/PhysRevB.73.104203ISI: 000236467200037Scopus ID: 2-s2.0-33645030408OAI: oai:DiVA.org:kth-15568DiVA: diva2:333609
Note
QC 20100525Available from: 2010-08-05 Created: 2010-08-05 Last updated: 2017-12-12Bibliographically approved

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Vitos, Levente

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