TY - JOUR
T1 - Effects of alloying elements and temperature on the elastic properties of dilute Ni-base superalloys from first-principles calculations
AU - Shang, S. L.
AU - Kim, D. E.
AU - Zacherl, C. L.
AU - Wang, Y.
AU - Du, Y.
AU - Liu, Z. K.
N1 - Funding Information:
This work was funded by the Office of Naval Research (ONR) under Contract No. N0014-07-1-0638 and the Center for Computational Materials Design (CCMD), a joint National Science Foundation (NSF) Industry/University Cooperative Research Center at Penn State (IIP-1034965) and Georgia Tech (IIP-1034968). First-principles calculations were carried out partially on the LION clusters supported by the Materials Simulation Center and the Research Computing and Cyber infrastructure unit at the Pennsylvania State University, and partially on the resources of NERSC supported by the Office of Science of the US DOE under Contract No. DE-AC02-05CH11231. The authors would like to thank M. Epler from Carpenter Technology Corporation for mentoring the CCMD project. Z.K.L. and Y.D. would like to thank the support from the National Natural Science Foundation of China (NSFC) with the Grant No. 51028101.
PY - 2012/9/1
Y1 - 2012/9/1
N2 - The variation of elastic properties, e.g., elastic constants, bulk modulus, and shear modulus of dilute Ni-base superalloys due to alloying elements (Xs) and temperature, has been studied via first-principles calculations. Here, 26 alloying elements are considered: Al, Co, Cr, Cu, Fe, Hf, Ir, Mn, Mo, Nb, Os, Pd, Pt, Re, Rh, Ru, Sc, Si, Ta, Tc, Ti, V, W, Y, Zn, and Zr. It is found that (i) both the bulk and shear moduli of Ni-X decrease approximately linearly with increasing equilibrium volume, especially within each group of 3d, 4d, or 5d transition-metal alloying elements; (ii) all alloying elements considered herein increase the ratio of bulk to shear modulus (i.e., the ductility) and the elastic anisotropy of the Ni-X alloys; and (iii) the largest decrease of elastic properties of Ni is caused by alloying element Y. It is observed that the change of elastic properties of Ni due to various alloying elements is traceable from the distribution of (magnetization) charge density, for instance the spherical distribution of charge density facilitates shear deformation, resulting in a lower shear-related property. Using a proposed quasistatic approach based on the predicted elasticity-volume-temperature relationship, the isothermal and the isentropic elastic properties are predicted for the dilute Ni-X alloys at finite temperatures, displaying a decreasing trend with respect to temperature for each Ni-X system. Computed elastic properties are in favorable accord with available experimental data.
AB - The variation of elastic properties, e.g., elastic constants, bulk modulus, and shear modulus of dilute Ni-base superalloys due to alloying elements (Xs) and temperature, has been studied via first-principles calculations. Here, 26 alloying elements are considered: Al, Co, Cr, Cu, Fe, Hf, Ir, Mn, Mo, Nb, Os, Pd, Pt, Re, Rh, Ru, Sc, Si, Ta, Tc, Ti, V, W, Y, Zn, and Zr. It is found that (i) both the bulk and shear moduli of Ni-X decrease approximately linearly with increasing equilibrium volume, especially within each group of 3d, 4d, or 5d transition-metal alloying elements; (ii) all alloying elements considered herein increase the ratio of bulk to shear modulus (i.e., the ductility) and the elastic anisotropy of the Ni-X alloys; and (iii) the largest decrease of elastic properties of Ni is caused by alloying element Y. It is observed that the change of elastic properties of Ni due to various alloying elements is traceable from the distribution of (magnetization) charge density, for instance the spherical distribution of charge density facilitates shear deformation, resulting in a lower shear-related property. Using a proposed quasistatic approach based on the predicted elasticity-volume-temperature relationship, the isothermal and the isentropic elastic properties are predicted for the dilute Ni-X alloys at finite temperatures, displaying a decreasing trend with respect to temperature for each Ni-X system. Computed elastic properties are in favorable accord with available experimental data.
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U2 - 10.1063/1.4749406
DO - 10.1063/1.4749406
M3 - Article
AN - SCOPUS:84866351683
SN - 0021-8979
VL - 112
JO - Journal of Applied Physics
JF - Journal of Applied Physics
IS - 5
M1 - 053515
ER -