First-principles study on Ni3Al (111) antiphase boundary with Ti and Hf impurities

First-principles study on Ni3Al (111) antiphase boundary with Ti and Hf impurities The effect of Ti and Hf impurities on the (111) antiphase boundary (APB) energy of Ni3Al is investigated via ab initio calculations. Cluster expansion is performed to predict supercell total energies sampled in a Monte Carlo approach that accounts for nondilute point defects at finite temperature, obtaining APB energies as a function of impurity concentration and temperature. Of the two ternary elements, Hf is more effective in increasing the APB energy. While the (111) APB energy of a pure L12 material requires at least second-nearest-neighbor interactions, we observe a strong correlation between impurity-induced APB energy enhancement and formation of first-nearest-neighbor Ni-Ni bonds across the APB due to symmetry breaking. Using a linear-chain model and effective bond energies derived from effective cluster interactions, we propose a mechanism that explains why Hf is more effective than Ti. http://www.deepdyve.com/assets/images/DeepDyve-Logo-lg.png Physical Review B American Physical Society (APS)

First-principles study on Ni3Al (111) antiphase boundary with Ti and Hf impurities

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First-principles study on Ni3Al (111) antiphase boundary with Ti and Hf impurities

Abstract

The effect of Ti and Hf impurities on the (111) antiphase boundary (APB) energy of Ni3Al is investigated via ab initio calculations. Cluster expansion is performed to predict supercell total energies sampled in a Monte Carlo approach that accounts for nondilute point defects at finite temperature, obtaining APB energies as a function of impurity concentration and temperature. Of the two ternary elements, Hf is more effective in increasing the APB energy. While the (111) APB energy of a pure L12 material requires at least second-nearest-neighbor interactions, we observe a strong correlation between impurity-induced APB energy enhancement and formation of first-nearest-neighbor Ni-Ni bonds across the APB due to symmetry breaking. Using a linear-chain model and effective bond energies derived from effective cluster interactions, we propose a mechanism that explains why Hf is more effective than Ti.
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Publisher
The American Physical Society
Copyright
Copyright © Published by the American Physical Society
ISSN
1098-0121
eISSN
1550-235X
D.O.I.
10.1103/PhysRevB.95.214121
Publisher site
See Article on Publisher Site

Abstract

The effect of Ti and Hf impurities on the (111) antiphase boundary (APB) energy of Ni3Al is investigated via ab initio calculations. Cluster expansion is performed to predict supercell total energies sampled in a Monte Carlo approach that accounts for nondilute point defects at finite temperature, obtaining APB energies as a function of impurity concentration and temperature. Of the two ternary elements, Hf is more effective in increasing the APB energy. While the (111) APB energy of a pure L12 material requires at least second-nearest-neighbor interactions, we observe a strong correlation between impurity-induced APB energy enhancement and formation of first-nearest-neighbor Ni-Ni bonds across the APB due to symmetry breaking. Using a linear-chain model and effective bond energies derived from effective cluster interactions, we propose a mechanism that explains why Hf is more effective than Ti.

Journal

Physical Review BAmerican Physical Society (APS)

Published: Jun 30, 2017

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