TY - JOUR
T1 - Phase stability, elastic, and thermodynamic properties of the L12 (Co,Ni)3(Al,Mo,Nb) phase from first-principles calculations
AU - Yao, Qiang
AU - Shang, Shun Li
AU - Wang, Kang
AU - Liu, Feng
AU - Wang, Yi
AU - Wang, Qiong
AU - Lu, Tong
AU - Liu, Zi Kui
N1 - Publisher Copyright:
© Materials Research Society 2017.
PY - 2017/6/14
Y1 - 2017/6/14
N2 - Phase stability, elastic, and thermodynamic properties of (Co,Ni)3(Al,Mo,Nb) with the L12 structure have been investigated by first-principles calculations. Calculated phonon density of states show that (Co,Ni)3(Al,Mo,Nb) is dynamically stable, and calculated elastic constants indicate that (Co,Ni)3(Al,Mo,Nb) possesses intrinsic ductility. Young's and shear moduli of the simulated polycrystalline (Co,Ni)3(Al,Mo,Nb) phase are calculated using the Voigt-Reuss-Hill approach and are found to be smaller than those of Co3(Al,W). Calculated electronic density of states depicts covalent-like bonding existing in (Co,Ni)3(Al,Mo,Nb). Temperature-dependent thermodynamic properties of (Co,Ni)3(Al,Mo,Nb) can be described satisfactorily using the Debye-Grüneisen approach, including heat capacity, entropy, enthalpy, and linear thermal expansion coefficient. Predicted heat capacity, entropy, and linear thermal expansion coefficient of (Co,Ni)3(Al,Mo,Nb) show significant change as a function of temperature. Furthermore the obtained data can be used in the modeling of thermodynamic and mechanical properties of Co-based alloys to enable the design of high temperature alloys.
AB - Phase stability, elastic, and thermodynamic properties of (Co,Ni)3(Al,Mo,Nb) with the L12 structure have been investigated by first-principles calculations. Calculated phonon density of states show that (Co,Ni)3(Al,Mo,Nb) is dynamically stable, and calculated elastic constants indicate that (Co,Ni)3(Al,Mo,Nb) possesses intrinsic ductility. Young's and shear moduli of the simulated polycrystalline (Co,Ni)3(Al,Mo,Nb) phase are calculated using the Voigt-Reuss-Hill approach and are found to be smaller than those of Co3(Al,W). Calculated electronic density of states depicts covalent-like bonding existing in (Co,Ni)3(Al,Mo,Nb). Temperature-dependent thermodynamic properties of (Co,Ni)3(Al,Mo,Nb) can be described satisfactorily using the Debye-Grüneisen approach, including heat capacity, entropy, enthalpy, and linear thermal expansion coefficient. Predicted heat capacity, entropy, and linear thermal expansion coefficient of (Co,Ni)3(Al,Mo,Nb) show significant change as a function of temperature. Furthermore the obtained data can be used in the modeling of thermodynamic and mechanical properties of Co-based alloys to enable the design of high temperature alloys.
KW - elastic properties
KW - electronic structure
KW - simulation
UR - http://www.scopus.com/inward/record.url?scp=85011886937&partnerID=8YFLogxK
U2 - 10.1557/jmr.2017.8
DO - 10.1557/jmr.2017.8
M3 - 文章
AN - SCOPUS:85011886937
SN - 0884-2914
VL - 32
SP - 2100
EP - 2108
JO - Journal of Materials Research
JF - Journal of Materials Research
IS - 11
ER -