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Theoretical Modeling of Thermodynamic and Mechanical Properties of the Pure Components of Ti and Zr Based Alloys Using the Exact Muffin-Tin Orbitals Method
Linköpings universitet, Institutionen för fysik, kemi och biologi, Teoretisk Fysik. Linköpings universitet, Tekniska högskolan.
Russian Academic Science, Russia .
National University of Science and Technology MISiS, Russia .
Russian Academic Science, Russia National Research Tomsk State University, Russia .
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2014 (Engelska)Ingår i: Russian Physics Journal, ISSN 1064-8887, E-ISSN 1573-9228, Vol. 56, nr 9, s. 1030-1038Artikel i tidskrift (Refereegranskat) Published
Abstract [en]

The exact muffin-tin orbitals (EMTO) method belongs to the third and latest generation of first-principles methods of calculating the electronic structure of materials in the so-called approximation of muffin-tin (MT) orbitals within the framework of the density functional theory. A study has been performed of its applicability for modeling the thermodynamic and mechanical properties of the pure components of Ti and Zr based alloys. The total energies of Ti, Zr, Nb, V, Mo, and Al are calculated in three crystal structures - face-centered cubic (FCC), body-centered cubic (BCC), and hexagonal close-packed (HCP). For all of these elements and crystal structures, we have calculated the theoretical values of the lattice constants, elastic constants, and equations of state. The stable crystal structures have been determined. In all cases, calculations by the EMTO method predict the correct structure of the ground state. For stable structures we compared the obtained results with experiment and with calculations using full potential methods. We have demonstrated the reliability of the EMTO method and conclude that its further application for effective modeling of the properties of disordered alloys based on Ti and Zr is possible.

Ort, förlag, år, upplaga, sidor
Springer Verlag (Germany) , 2014. Vol. 56, nr 9, s. 1030-1038
Nyckelord [en]
first-principles calculation of electronic structure; stability of crystal structure; elastic constants; Ti, Zr, Nb, V, Mo, and Al
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Teknik och teknologier
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URN: urn:nbn:se:liu:diva-105042DOI: 10.1007/s11182-014-0136-7ISI: 000330622100009OAI: oai:DiVA.org:liu-105042DiVA, id: diva2:703369
Tillgänglig från: 2014-03-06 Skapad: 2014-03-06 Senast uppdaterad: 2017-12-05

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