Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al

Venkateswara Rao Manga; James E. Saal; Yi Wang; Vincent H. Crespi; Zi Kui Liu

doi:10.1063/1.3513988

Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni₃Al

Venkateswara Rao Manga, James E. Saal, Yi Wang, Vincent H. Crespi, Zi Kui Liu

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Abstract

The anisotropy of antiphase boundary (APB) energies in ordered L1 ₂ - Ni₃Al is studied, owing to its importance in understanding the anomalous flow behavior of this intermetallic compound. We report first-principle calculations for two types of APBs in the ordered compound: (001) and (111). The magnetic perturbations associated with these APBs are calculated as a function of supercell size to ensure that their periodic images are isolated both magnetically and elastically. The magnetic perturbation associated with the (111) APB is wider than that of the (001) APB. The fully relaxed, spin-polarized APB energies for (001) and (111) APBs are calculated to be 82 mJ/ m² and 177 mJ/ m², respectively. The resulting anisotropy ratio of σ₍₁₁₁₎/σ₍₀₀₁₎ =2.16, which is significantly higher than previously reported values, suggests that cross-slip between (001) and (111) is highly favorable.

Original language	English (US)
Article number	103509
Journal	Journal of Applied Physics
Volume	108
Issue number	10
DOIs	https://doi.org/10.1063/1.3513988
State	Published - Nov 15 2010
Externally published	Yes

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General Physics and Astronomy

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title = "Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni3Al",

abstract = "The anisotropy of antiphase boundary (APB) energies in ordered L1 2 - Ni3Al is studied, owing to its importance in understanding the anomalous flow behavior of this intermetallic compound. We report first-principle calculations for two types of APBs in the ordered compound: (001) and (111). The magnetic perturbations associated with these APBs are calculated as a function of supercell size to ensure that their periodic images are isolated both magnetically and elastically. The magnetic perturbation associated with the (111) APB is wider than that of the (001) APB. The fully relaxed, spin-polarized APB energies for (001) and (111) APBs are calculated to be 82 mJ/ m2 and 177 mJ/ m2, respectively. The resulting anisotropy ratio of σ(111)/σ(001) =2.16, which is significantly higher than previously reported values, suggests that cross-slip between (001) and (111) is highly favorable.",

author = "Manga, {Venkateswara Rao} and Saal, {James E.} and Yi Wang and Crespi, {Vincent H.} and Liu, {Zi Kui}",

note = "Funding Information: This work is funded by the National Science Foundation (NSF) through the Center for computational materials design (CCMD) under the NSF (Grant No. EEC-05-41674) and the CCMD memberships. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the Materials Simulation Center and the Research Computing and Cyberinfrastructure unit at the Pennsylvania State University. High-performance computing resources at the ARSC Allocated Distributed Center of the Department of Defense High Performance Computing Modernization Program through the Army Contract No. W911QX-07-P-0291 were also used. The authors are particularly grateful to Dr. Liang Jiang from GE Global Research for actively mentoring the CCMD project.",

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AU - Manga, Venkateswara Rao

AU - Saal, James E.

AU - Wang, Yi

AU - Crespi, Vincent H.

AU - Liu, Zi Kui

N1 - Funding Information: This work is funded by the National Science Foundation (NSF) through the Center for computational materials design (CCMD) under the NSF (Grant No. EEC-05-41674) and the CCMD memberships. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the Materials Simulation Center and the Research Computing and Cyberinfrastructure unit at the Pennsylvania State University. High-performance computing resources at the ARSC Allocated Distributed Center of the Department of Defense High Performance Computing Modernization Program through the Army Contract No. W911QX-07-P-0291 were also used. The authors are particularly grateful to Dr. Liang Jiang from GE Global Research for actively mentoring the CCMD project.

PY - 2010/11/15

Y1 - 2010/11/15

N2 - The anisotropy of antiphase boundary (APB) energies in ordered L1 2 - Ni3Al is studied, owing to its importance in understanding the anomalous flow behavior of this intermetallic compound. We report first-principle calculations for two types of APBs in the ordered compound: (001) and (111). The magnetic perturbations associated with these APBs are calculated as a function of supercell size to ensure that their periodic images are isolated both magnetically and elastically. The magnetic perturbation associated with the (111) APB is wider than that of the (001) APB. The fully relaxed, spin-polarized APB energies for (001) and (111) APBs are calculated to be 82 mJ/ m2 and 177 mJ/ m2, respectively. The resulting anisotropy ratio of σ(111)/σ(001) =2.16, which is significantly higher than previously reported values, suggests that cross-slip between (001) and (111) is highly favorable.

AB - The anisotropy of antiphase boundary (APB) energies in ordered L1 2 - Ni3Al is studied, owing to its importance in understanding the anomalous flow behavior of this intermetallic compound. We report first-principle calculations for two types of APBs in the ordered compound: (001) and (111). The magnetic perturbations associated with these APBs are calculated as a function of supercell size to ensure that their periodic images are isolated both magnetically and elastically. The magnetic perturbation associated with the (111) APB is wider than that of the (001) APB. The fully relaxed, spin-polarized APB energies for (001) and (111) APBs are calculated to be 82 mJ/ m2 and 177 mJ/ m2, respectively. The resulting anisotropy ratio of σ(111)/σ(001) =2.16, which is significantly higher than previously reported values, suggests that cross-slip between (001) and (111) is highly favorable.

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Magnetic perturbation and associated energies of the antiphase boundaries in ordered Ni₃Al

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