Predictions on atomic structures of Ti1−xMoxC using combined approach of first-principles calculation and the cluster expansion method

First-principles calculations of the str

First-principles calculations of the structural and thermodynamic properties of bcc, fcc and hcp solid solutions in the Al–TM (TM = Ti, Zr and Hf) systems: A comparison of cluster expansion and supercell methods

✍ G. Ghosh; A. van de Walle; M. Asta 📂 Article 📅 2008 🏛 Elsevier Science 🌐 English ⚖ 971 KB

The thermodynamic properties of solid solutions with body-centered cubic (bcc), face-centered cubic (fcc) and hexagonal close-packed (hcp) structures in the Al-TM (TM = Ti, Zr and Hf) systems are calculated from first-principles using cluster expansion (CE), Monte-Carlo simulation and supercell meth