Solvus boundaries of (meta)stable phases in the Al–Mg–Si system: First-principles phonon calculations and thermodynamic modeling

First-principles calculations of energet

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

✍ 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