TY - JOUR
T1 - Thermodynamic analysis of phase equilibria in the Cr-Mo-B ternary system
AU - Tojo, Masayuki
AU - Tokunaga, Tatsuya
AU - Ohtani, Hiroshi
AU - Hasebe, Mitsuhiro
N1 - Funding Information:
This work was partially supported by the Ministry of Education, Culture, Sports, Science and Technology, Grant-in-Aid for Scientific Research on Priority Areas, “Atomic Scale Modification” (Area No. 424 ). Financial support from Nippon Steel Co., Japan is also gratefully acknowledged for carrying out a part of this work.
PY - 2010/9
Y1 - 2010/9
N2 - 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.
AB - 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.
KW - Borides
KW - CALPHAD
KW - Chromiummolybdenumboron
KW - First-principles calculations
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U2 - 10.1016/j.calphad.2010.04.003
DO - 10.1016/j.calphad.2010.04.003
M3 - Article
AN - SCOPUS:77956613460
VL - 34
SP - 263
EP - 270
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
SN - 0364-5916
IS - 3
ER -