naa a22 4500 510772420 CHVBK 20180411083218.0 cr unu---uuuuu 180411e20131101xx s 000 0 eng 10.1007/s11837-013-0751-8 doi (NATIONALLICENCE)springer-10.1007/s11837-013-0751-8 Density Functional Theory-Based Database Development and CALPHAD Automation [Elektronische Daten] [Yi Wang, Shunli Shang, Long-Qing Chen, Zi-Kui Liu] We report our research activities on density functional theory-based alloy thermodynamics, including method/software developments, the integration of first-principles calculations, CALPHAD modeling, and the automation of phase diagram calculations. Examples to be discussed include phonon dispersions of rhombohedral BiFeO3, the solution to the long-outstanding problem of imaginary phonon frequencies for cubic perovskites using EuTiO3 as an example, the calculation of excess specific heat for the magnetic phase transition in EuTiO3, and the automated calculation of a phase diagram for the Al-Mg system. The Minerals, Metals & Materials Society, 2013 Wang Yi Department of Materials Science and Engineering, The Pennsylvania State University, 16802-5006, University Park, PA, USA aut Shang Shunli Department of Materials Science and Engineering, The Pennsylvania State University, 16802-5006, University Park, PA, USA aut Chen Long-Qing Department of Materials Science and Engineering, The Pennsylvania State University, 16802-5006, University Park, PA, USA aut Liu Zi-Kui Department of Materials Science and Engineering, The Pennsylvania State University, 16802-5006, University Park, PA, USA aut JOM Springer US; http://www.springer-ny.com 65/11(2013-11-01), 1533-1539 1047-4838 65:11<1533 2013 65 11837 https://doi.org/10.1007/s11837-013-0751-8 text/html Onlinezugriff via DOI 1 research-article jats NATIONALLICENCE 856 40 https://doi.org/10.1007/s11837-013-0751-8 text/html Onlinezugriff via DOI NATIONALLICENCE 700 1- Wang Yi Department of Materials Science and Engineering, The Pennsylvania State University, 16802-5006, University Park, PA, USA aut NATIONALLICENCE 700 1- Shang Shunli Department of Materials Science and Engineering, The Pennsylvania State University, 16802-5006, University Park, PA, USA aut NATIONALLICENCE 700 1- Chen Long-Qing Department of Materials Science and Engineering, The Pennsylvania State University, 16802-5006, University Park, PA, USA aut NATIONALLICENCE 700 1- Liu Zi-Kui Department of Materials Science and Engineering, The Pennsylvania State University, 16802-5006, University Park, PA, USA aut NATIONALLICENCE 773 0- JOM Springer US; http://www.springer-ny.com 65/11(2013-11-01), 1533-1539 1047-4838 65:11<1533 2013 65 11837 Metadata rights reserved Springer special CC-BY-NC licence nationallicence BK010053 XK010053 XK010000 NATIONALLICENCE NATIONALLICENCE NL-springer