TY - JOUR
T1 - Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys
AU - Shang, Shunli
AU - Wang, Yi
AU - Du, Yong
AU - Tschopp, Mart A.
AU - Liu, Zi Kui
N1 - Funding Information:
This work was funded by the Office of Naval Research (ONR) of the United States under contract No. N0014-07-1-0638 and the Center for Computational Materials Design, a joint U.S. 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 Penn State, and partially on the resources of NERSC supported by the Office of Science of the US DOE (DE-AC02-05CH11231). ZKL and YD would like to thank the support from NSF of China ( 51028101 ).
PY - 2014/8
Y1 - 2014/8
N2 - Stacking fault energy (γSF) for dilute multicomponent Ni-base alloys has been modeled using an integrating CALPHAD (calculation of phase diagram) modeling approach and first-principles alias shear deformation calculations of unary, binary, and ternary alloys. The present first-principles results of γSF from 55 Ni70X1Y 1 (X and Y are 11 alloying elements of Al, Mo, Nb, Os, Re, Ru, Ta, Tc, Ti, V, and W) indicate that the more the structural similarity between X and Y, the smaller the ternary interaction of γSF; and the variation of γSF due to alloying elements is similar to that of bulk modulus.
AB - Stacking fault energy (γSF) for dilute multicomponent Ni-base alloys has been modeled using an integrating CALPHAD (calculation of phase diagram) modeling approach and first-principles alias shear deformation calculations of unary, binary, and ternary alloys. The present first-principles results of γSF from 55 Ni70X1Y 1 (X and Y are 11 alloying elements of Al, Mo, Nb, Os, Re, Ru, Ta, Tc, Ti, V, and W) indicate that the more the structural similarity between X and Y, the smaller the ternary interaction of γSF; and the variation of γSF due to alloying elements is similar to that of bulk modulus.
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U2 - 10.1016/j.commatsci.2014.04.040
DO - 10.1016/j.commatsci.2014.04.040
M3 - Article
AN - SCOPUS:84900855216
VL - 91
SP - 50
EP - 55
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -