Effects of alloying elements on elastic properties of Ni3Al by first-principles calculations

D. E. Kim; S. L. Shang; Z. K. Liu

doi:10.1016/j.intermet.2010.02.024

Effects of alloying elements on elastic properties of Ni₃Al by first-principles calculations

D. E. Kim, S. L. Shang, Z. K. Liu

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Abstract

The effects of alloying elements (Cr, Hf, Pt, Y and Zr) on the elastic constants of Ni₃Al have been investigated using first-principles calculations within the generalized gradient approximation. The results are compared with the theoretical and experimental data in the literature and analyzed based on volume changes, electron density and pure alloying element's properties. The calculated enthalpies of formation are used to determine the site preference. It is found that the shear modulus decreases with the additions of alloying elements due to the expansion of the equilibrium volume, wherein Y has the largest effect. It is also observed that the bulk modulus of Ni₃Al alloys is strongly related to the total molar volume and electron density, and that the solute atom with high bulk modulus tends to give high bulk modulus of Ni₃Al. Based on the calculated results, the change rates of elastic constants due to each alloying element in Ni₃Al have been obtained. Our calculations show that Hf prefers the Al sublattice with a negative change rate of the Young's modulus of Ni₃Al, agreeing well with measurements. The predicted Young's modulus of IC 218 alloy shows a good agreement with available experimental data.

Original language	English (US)
Pages (from-to)	1163-1171
Number of pages	9
Journal	Intermetallics
Volume	18
Issue number	6
DOIs	https://doi.org/10.1016/j.intermet.2010.02.024
State	Published - Jun 2010

All Science Journal Classification (ASJC) codes

General Chemistry
Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

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10.1016/j.intermet.2010.02.024

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title = "Effects of alloying elements on elastic properties of Ni3Al by first-principles calculations",

abstract = "The effects of alloying elements (Cr, Hf, Pt, Y and Zr) on the elastic constants of Ni3Al have been investigated using first-principles calculations within the generalized gradient approximation. The results are compared with the theoretical and experimental data in the literature and analyzed based on volume changes, electron density and pure alloying element's properties. The calculated enthalpies of formation are used to determine the site preference. It is found that the shear modulus decreases with the additions of alloying elements due to the expansion of the equilibrium volume, wherein Y has the largest effect. It is also observed that the bulk modulus of Ni3Al alloys is strongly related to the total molar volume and electron density, and that the solute atom with high bulk modulus tends to give high bulk modulus of Ni3Al. Based on the calculated results, the change rates of elastic constants due to each alloying element in Ni3Al have been obtained. Our calculations show that Hf prefers the Al sublattice with a negative change rate of the Young's modulus of Ni3Al, agreeing well with measurements. The predicted Young's modulus of IC 218 alloy shows a good agreement with available experimental data.",

author = "Kim, {D. E.} and Shang, {S. L.} and Liu, {Z. K.}",

note = "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 No. DE-AC02-05CH11231 .",

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AU - Shang, S. L.

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PY - 2010/6

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N2 - The effects of alloying elements (Cr, Hf, Pt, Y and Zr) on the elastic constants of Ni3Al have been investigated using first-principles calculations within the generalized gradient approximation. The results are compared with the theoretical and experimental data in the literature and analyzed based on volume changes, electron density and pure alloying element's properties. The calculated enthalpies of formation are used to determine the site preference. It is found that the shear modulus decreases with the additions of alloying elements due to the expansion of the equilibrium volume, wherein Y has the largest effect. It is also observed that the bulk modulus of Ni3Al alloys is strongly related to the total molar volume and electron density, and that the solute atom with high bulk modulus tends to give high bulk modulus of Ni3Al. Based on the calculated results, the change rates of elastic constants due to each alloying element in Ni3Al have been obtained. Our calculations show that Hf prefers the Al sublattice with a negative change rate of the Young's modulus of Ni3Al, agreeing well with measurements. The predicted Young's modulus of IC 218 alloy shows a good agreement with available experimental data.

AB - The effects of alloying elements (Cr, Hf, Pt, Y and Zr) on the elastic constants of Ni3Al have been investigated using first-principles calculations within the generalized gradient approximation. The results are compared with the theoretical and experimental data in the literature and analyzed based on volume changes, electron density and pure alloying element's properties. The calculated enthalpies of formation are used to determine the site preference. It is found that the shear modulus decreases with the additions of alloying elements due to the expansion of the equilibrium volume, wherein Y has the largest effect. It is also observed that the bulk modulus of Ni3Al alloys is strongly related to the total molar volume and electron density, and that the solute atom with high bulk modulus tends to give high bulk modulus of Ni3Al. Based on the calculated results, the change rates of elastic constants due to each alloying element in Ni3Al have been obtained. Our calculations show that Hf prefers the Al sublattice with a negative change rate of the Young's modulus of Ni3Al, agreeing well with measurements. The predicted Young's modulus of IC 218 alloy shows a good agreement with available experimental data.

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Effects of alloying elements on elastic properties of Ni₃Al by first-principles calculations

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