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First-principles simulation of an ordered sigma phase of the Fe-Cr system in the ferromagnetic state

✍ Scribed by E. A. Kabliman; A. A. Mirzoev; A. L. Udovskii


Book ID
110177879
Publisher
SP MAIK Nauka/Interperiodica
Year
2009
Tongue
English
Weight
218 KB
Volume
108
Category
Article
ISSN
0031-918X

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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