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Crystals 2018, 8(2), 96; https://doi.org/10.3390/cryst8020096

Effects of Alloying Atoms on Antiphase Boundary Energy and Yield Stress Anomaly of L12 Intermetallics: First-Principles Study

1
Institute for Structure and Function, Chongqing University, Chongqing 401331, China
2
Microsystem Technology Laboratory, Microsystem and Terahertz Research Center, CAEP, Chengdu 610200, China
3
College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China
Project Supported by the Natural Science Foundation of China (11104361, 11647307) and Project No.CDJQJ308822 Supported by the Fundamental Research Funds for the Central Universities.
*
Author to whom correspondence should be addressed.
Received: 4 January 2018 / Revised: 2 February 2018 / Accepted: 2 February 2018 / Published: 12 February 2018
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Abstract

The antiphase boundary energies of {111} and {010} planes in L1 2 intermetallics (Ni 3 Ge, Ni 3 Si, Al 3 Sc, Ni 3 Al, Ni 3 Ga and Al 3 Ti) under different pressure are presented using first-principle methods. The yield stress anomaly is predicted by the energy criterion p-factor based on the anisotropy of antiphase boundary energies and elasticity. These L1 2 intermetallics exhibit anomalous yield stress behavior except Al 3 Sc. It is found that pressure cannot introduce the transition between anomalous and normal behavior. In order to investigate the transition, Al 3 Sc, Ni 3 Si and Ni 3 Ge with substituting atoms are investigated in detail due to p-factors of them are close to the critical value p c = 3 . Al 3 Sc can change to anomalous when Sc atoms in {010} planes are substituted by Ti with plane concentration 25%. When Li substitutes Al in {111} planes, anomalous Al 3 Sc will change to normal. Ni 3 Si and Ni 3 Ge can exhibit normal yield stress behavior when Ge and Si in {111} planes are substituted by alloying atoms with plane concentrations 12.5% and 25%. When Ga and Al substitute in {010} planes, normal Ni 3 Si and Ni 3 Ge will revert to anomalous behavior. Therefore, transparent transition between normal and anomalous yield stress behavior in L1 2 intermetallics can be introduced by alloying atoms. View Full-Text
Keywords: antiphase boundary energy; yield stress anomaly; L12 intermetallics; first-principle methods antiphase boundary energy; yield stress anomaly; L12 intermetallics; first-principle methods
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Gao, X.; Wang, J.; Wu, X.; Wang, R.; Jia, Z. Effects of Alloying Atoms on Antiphase Boundary Energy and Yield Stress Anomaly of L12 Intermetallics: First-Principles Study. Crystals 2018, 8, 96.

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