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Phase diagram calculations in the Co–Mo and Fe–Mo systems using first-principles results for the sigma phase

✍ Scribed by Jana Houserová; Jan Vřešťál; Mojmír Šob


Book ID
116332104
Publisher
Elsevier Science
Year
2005
Tongue
English
Weight
631 KB
Volume
29
Category
Article
ISSN
0364-5916

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First-principles calculations of energet
✍ K. Chvátalová; J. Vřešťál; J. Houserová; M. Šob 📂 Article 📅 2007 🏛 Elsevier Science 🌐 English ⚖ 257 KB

Ab initio total energies of the alloy sigma phase in Cr-W and Fe-W systems were calculated by means of the linear muffin-tin orbital method in the atomic sphere approximation. Total energies of the pure constituents in the sigma phase and standard element reference (SER) states were evaluated using