Ab-initio calculations and CALPHAD description of Cr-Ge-Mn and Cr-Ge-Si

摘要

First-principles calculations and CALPHAD method are combined to obtain a thermodynamic description of the Cr-Ge-Mn and Cr-Ge-Si systems. Especially mixing enthalpy in substituting solid solutions (Cr/Mn or Ge/Si) is calculated at 0 K using the Density Functional Theory. These data are then used together with available literature data to obtain a description of the ternary systems. (C) 2015 Elsevier Ltd. All rights reserved.