A thermodynamic analysis of the phase equilibria in the CrMoB ternary system has been carried out by combining first-principles calculations with the CALPHAD approach. The thermodynamic descriptions of three binary systems relevant to this ternary phase diagram were taken from previous studies. The enthalpy of formation of the (Cr,Mo)2B (Al2Cu-type, tI12, space group I4mcm), (Cr,Mo)3B2 (U3Si 2-type, tP10, space group P4mbm), (Cr,Mo)B (CrB-type, oC8, space group Cmcm), (Cr,Mo)3B4 (Ta3B4-type, oI14, space group Immm), and (Cr,Mo)B2 (AlB2-type, hP3, space group P6mmm) phases were obtained from first-principles calculations. The ternary thermodynamic parameters evaluated using these theoretical values, as well as the available experimental information on the phase boundaries, enabled us to calculate the phase equilibria in the CrMoB ternary system over the entire composition and temperature ranges.
|Number of pages||8|
|Journal||Calphad: Computer Coupling of Phase Diagrams and Thermochemistry|
|Publication status||Published - 2010 Sep|
- First-principles calculations
ASJC Scopus subject areas
- Chemical Engineering(all)
- Computer Science Applications