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First-principles calculations of energetics of sigma phase formation and thermodynamic modelling in Fe–Ni–Cr system

✍ Scribed by K. Chvátalová; J. Houserová; M. Šob; J. Vřešt’ál


Book ID
117982690
Publisher
Elsevier Science
Year
2004
Tongue
English
Weight
98 KB
Volume
378
Category
Article
ISSN
0925-8388

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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