TY - JOUR
T1 - Lattice parameters and local lattice distortions in fcc-Ni solutions
AU - Wang, Tao
AU - Chen, Long Qing
AU - Liu, Zi Kui
N1 - Funding Information:
The authors are grateful for the financial support from the NASA UEET program under Grant No. NCC3-920 and the National Science Foundation through Grant Nos. DMR-9983532, DMR-0122638, and DMR-0205232.
PY - 2007/3
Y1 - 2007/3
N2 - The lattice parameters and the local lattice distortions around solute atoms in fcc-Ni solutions were studied using first-principles calculations. The solute atoms considered include Al, Co, Cr, Hf, Mo, Nb, Re, Ru, Ta, Ti, and W. The calculations were performed using supercells with 1solute atom and 107 solvent atoms. It is found that the atomic size difference, the electronic interactions, and the magnetic spin relations between the solute and solvent atoms all contribute to the lattice distortions. Based on the results from first-principles calculations, the linear composition coefficients of fcc Ni lattice parameter for different solutes were determined, and the lattice parameters of multicomponent Ni-base superalloys as a function of solute composition were predicted. The results are compared with existing experimental measurements, and good agreements are obtained for both the compositional dependence of lattice parameters and the local lattice distortions.
AB - The lattice parameters and the local lattice distortions around solute atoms in fcc-Ni solutions were studied using first-principles calculations. The solute atoms considered include Al, Co, Cr, Hf, Mo, Nb, Re, Ru, Ta, Ti, and W. The calculations were performed using supercells with 1solute atom and 107 solvent atoms. It is found that the atomic size difference, the electronic interactions, and the magnetic spin relations between the solute and solvent atoms all contribute to the lattice distortions. Based on the results from first-principles calculations, the linear composition coefficients of fcc Ni lattice parameter for different solutes were determined, and the lattice parameters of multicomponent Ni-base superalloys as a function of solute composition were predicted. The results are compared with existing experimental measurements, and good agreements are obtained for both the compositional dependence of lattice parameters and the local lattice distortions.
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U2 - 10.1007/s11661-007-9091-z
DO - 10.1007/s11661-007-9091-z
M3 - Article
AN - SCOPUS:34250718214
SN - 1073-5623
VL - 38
SP - 562
EP - 569
JO - Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
JF - Metallurgical and Materials Transactions A: Physical Metallurgy and Materials Science
IS - 3
ER -