Abstract
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.
| Original language | English (US) |
|---|---|
| Pages (from-to) | 50-55 |
| Number of pages | 6 |
| Journal | Computational Materials Science |
| Volume | 91 |
| DOIs | |
| State | Published - Jan 1 2014 |
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All Science Journal Classification (ASJC) codes
- Computer Science(all)
- Chemistry(all)
- Materials Science(all)
- Mechanics of Materials
- Physics and Astronomy(all)
- Computational Mathematics
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Integrating computational modeling and first-principles calculations to predict stacking fault energy of dilute multicomponent Ni-base alloys. / Shang, Shunli; Wang, Yi; Du, Yong; Tschopp, Mart A.; Liu, Zi-kui.
In: Computational Materials Science, Vol. 91, 01.01.2014, p. 50-55.Research output: Contribution to journal › Article
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
PY - 2014/1/1
Y1 - 2014/1/1
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.
UR - http://www.scopus.com/inward/record.url?scp=84900855216&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=84900855216&partnerID=8YFLogxK
U2 - 10.1016/j.commatsci.2014.04.040
DO - 10.1016/j.commatsci.2014.04.040
M3 - Article
VL - 91
SP - 50
EP - 55
JO - Computational Materials Science
JF - Computational Materials Science
SN - 0927-0256
ER -