TY - JOUR
T1 - Effects of alloying elements on elastic properties of Ni by first-principles calculations
AU - Kim, Dong Eung
AU - Shang, Shun Li
AU - Liu, Zi Kui
N1 - Funding Information:
This work is funded by the Office of Naval Research (ONR) under the Contract Number of N0014-07-1-0638. First-principles calculations were carried out partially on the LION clusters at the Pennsylvania State University supported in part by NSF (Grant Numbers: DMR-9983532 , DMR-0122638 and DMR-0205232 ) and in part by the Materials Simulation Center and the Research Computing and Cyberinfrastructure unit at the Pennsylvania State University, and partially on resources of the NERSC, which is supported by the Office of Science of the US Department of Energy under the Contract Number DE-AC02-05CH11231.
PY - 2009/11
Y1 - 2009/11
N2 - The effects of alloying elements (Al, Co, Cr, Cu, Fe, Hf, Mo, Nb, Pt, Re, Ta, Ti, W, Y and Zr) on the elastic constants (cij's) of Ni have been investigated using first-principles calculations within the generalized gradient approximation. The results are compared with the available experimental data and analyzed based on the volume changes and electron density. It is found that the shear modulus decreases with increasing volume caused by alloying addition and the bulk modulus (B) is related to the total molar volume (Vm) and electron density (n) with the relationship, n ∝ sqrt(B / Vm). The melting temperatures of Ni-X dilute solutions calculated from the available thermodynamic databases have been compared to those obtained from the empirical relationship with the elastic constant c11. The calculated elastic constants show good relationships with the mechanical properties such as 0.2% flow stress and give us a guideline to understand and develop Ni-based superalloys.
AB - The effects of alloying elements (Al, Co, Cr, Cu, Fe, Hf, Mo, Nb, Pt, Re, Ta, Ti, W, Y and Zr) on the elastic constants (cij's) of Ni have been investigated using first-principles calculations within the generalized gradient approximation. The results are compared with the available experimental data and analyzed based on the volume changes and electron density. It is found that the shear modulus decreases with increasing volume caused by alloying addition and the bulk modulus (B) is related to the total molar volume (Vm) and electron density (n) with the relationship, n ∝ sqrt(B / Vm). The melting temperatures of Ni-X dilute solutions calculated from the available thermodynamic databases have been compared to those obtained from the empirical relationship with the elastic constant c11. The calculated elastic constants show good relationships with the mechanical properties such as 0.2% flow stress and give us a guideline to understand and develop Ni-based superalloys.
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U2 - 10.1016/j.commatsci.2009.07.014
DO - 10.1016/j.commatsci.2009.07.014
M3 - Article
AN - SCOPUS:70350564159
SN - 0927-0256
VL - 47
SP - 254
EP - 260
JO - Computational Materials Science
JF - Computational Materials Science
IS - 1
ER -