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Anisotropic lattice distortions in random alloys from first-principles theory
KTH, Superseded Departments, Materials Science and Engineering.ORCID iD: 0000-0003-2832-3293
KTH, Superseded Departments, Materials Science and Engineering.
2001 (English)In: Physical Review Letters, ISSN 0031-9007, E-ISSN 1079-7114, Vol. 8715, no 15Article in journal (Refereed) Published
Abstract [en]

Within the framework of the exact muffin-tin orbitals EMTO) theory we have developed a new method to calculate the total energy for random substitutional alloys. The problem of disorder is treated within the coherent potential approximation (CPA), and the total energy is obtained using the full charge density (FCD) technique. The FCD-EMTO-CPA method is suitable for determination of energy changes due to anisotropic lattice distortions in random alloys. In particulars we calculate the elastic constants of the Cu-rich face centered cubic Cu-Zn alloys (alpha -brass) and optimize the c/a ratio for the hexagonal Zn-rich alloys for both the epsilon and eta phases.

Place, publisher, year, edition, pages
2001. Vol. 8715, no 15
Keyword [en]
coherent-potential approximation, random substitutional alloys, total-energy, elastic-constants, pressure, transition, metals, zn
Identifiers
URN: urn:nbn:se:kth:diva-21001DOI: 10.1103/PhysRevLett.87.156401ISI: 000171479600029OAI: oai:DiVA.org:kth-21001DiVA: diva2:339698
Note
QC 20100525Available from: 2010-08-10 Created: 2010-08-10 Last updated: 2017-12-12Bibliographically approved

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Vitos, Levente

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