Phase stability determination of the Mg–B binary system using the CALPHAD method and ab initio calculations

• Published in: Journal of alloys and compounds Vol. 470; no. 1; pp. 85 - 89
• Main Authors: Kim, Sungtae, Stone, Donald S., Cho, Jae-Ik, Jeong, Chang-Yeol, Kang, Chang-Seog, Bae, Jung-Chan
• Format: Journal Article
• Language: English
• Published: Kidlington Elsevier B.V 20.02.2009; Elsevier
• Subjects: Ab initio electron theory; CALPHAD; Condensed matter: electronic structure, electrical, magnetic, and optical properties; Condensed matter: structure, mechanical and thermal properties; Cross-disciplinary physics: materials science; rheology; Cuprates superconductors (high tc and insulating parent compounds); Electron states; Exact sciences and technology; Materials science; Methods of electronic structure calculations; Mg–B phase diagram; Phase diagrams and microstructures developed by solidification and solid-solid phase transformations; Physics; Superconductivity; Thermal properties of condensed matter; Thermodynamics; Mg–B phase diagram; Thermodynamics; CALPHAD; Ab initio electron theory; Phase diagrams; Magnesium alloys; Binary systems; Mg-B phase diagram; Thermodynamic model; Magnesium boride; High-Tc superconductors; Phase stability; Ab initio calculations; Thermodynamic properties
• ISSN: 0925-8388; 1873-4669
• DOI: 10.1016/j.jallcom.2008.02.099

Knowledge of the Mg–B binary phase diagram is important in for the synthesis of superconducting MgB 2 and of potential, new Mg–B alloys. However, the literature phase diagram is highly uncertain because it was originally constructed by guessing the decomposition temperatures of magnesium boride phases. We therefore utilized the CALPHAD method and ab initio calculations to compute thermodynamic model parameters to determine the decomposition temperatures of magnesium borides and re-assess the Mg–B binary phase diagram.