Atomic and electronic basis for solutes strengthened (010) anti-phase boundary of L1 2 Co 3 (Al, TM)

A comprehensive first-principles study

William Yi Wang, Fei Xue, Ying Zhang, Shunli Shang, Yi Wang, Kristopher A. Darling, Laszlo J. Kecskes, Jinshan Li, Xidong Hui, Qiang Feng, Zi-kui Liu

Research output: Contribution to journalArticle

12 Citations (Scopus)

Abstract

The crystallographic and electronic structures of (010) APB of L1 2 Co 3 Al 0.75 TM 0.25 are studied by high-resolution transmission electron microscopy and first-principles calculations. Effects of solute atoms (TM = Cr, Hf, Mo, Ni, Re, Ru, Ta, Ti, W and Y) on the formation energy, lattice parameters/distortion, magnetism, and bonding strength of the (010) APB in Co 3 Al 0.75 TM 0.25 are obtained from first-principles calculations. Comparing to the equilibrium volume of Co 3 Al, it is found that the volume change of the Co 3 Al 0.75 TM 0.25 with and without the presence of APB increases linearly with the volume of the corresponding FCC elements, indicating the contribution of the solute atoms on lattice distortion of bulk and (010) APB. Particularly, the strong dependence of the APB energy on the composition is comprehensively discussed together with the available experimental and theoretical data in the literature. The negative (010) APB energy indicates that the formation of (010) APB could stabilize the ordered L1 2 (or the FCC-lattice) Co 3 Al, and the local L1 2 → D0 22 phase transformation can occur. The physical natures of lattice distortions caused by the fault layers of APB and the solute atoms are characterized by bonding charge density. It is found that the solute atoms, occupying Al site of L1 2 phase and its (010) APB, increase the local bonding strength along (010) through the electron redistribution during forming the chemical bonds with Co, revealing an intrinsic solid-solution strengthening mechanism. This work provides an insight into the atomic and electronic basis for solid-solution strengthening mechanism of L1 2 Co 3 Al 0.75 TM 0.25 .

Original languageEnglish (US)
Pages (from-to)30-40
Number of pages11
JournalActa Materialia
Volume145
DOIs
StatePublished - Feb 15 2018

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Phase boundaries
Atoms
Solid solutions
Chemical bonds
Magnetism
High resolution transmission electron microscopy
Charge density
Lattice constants
Electronic structure
Phase transitions
Electrons
Chemical analysis

All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Ceramics and Composites
  • Polymers and Plastics
  • Metals and Alloys

Cite this

Wang, William Yi ; Xue, Fei ; Zhang, Ying ; Shang, Shunli ; Wang, Yi ; Darling, Kristopher A. ; Kecskes, Laszlo J. ; Li, Jinshan ; Hui, Xidong ; Feng, Qiang ; Liu, Zi-kui. / Atomic and electronic basis for solutes strengthened (010) anti-phase boundary of L1 2 Co 3 (Al, TM) : A comprehensive first-principles study. In: Acta Materialia. 2018 ; Vol. 145. pp. 30-40.
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title = "Atomic and electronic basis for solutes strengthened (010) anti-phase boundary of L1 2 Co 3 (Al, TM): A comprehensive first-principles study",
abstract = "The crystallographic and electronic structures of (010) APB of L1 2 Co 3 Al 0.75 TM 0.25 are studied by high-resolution transmission electron microscopy and first-principles calculations. Effects of solute atoms (TM = Cr, Hf, Mo, Ni, Re, Ru, Ta, Ti, W and Y) on the formation energy, lattice parameters/distortion, magnetism, and bonding strength of the (010) APB in Co 3 Al 0.75 TM 0.25 are obtained from first-principles calculations. Comparing to the equilibrium volume of Co 3 Al, it is found that the volume change of the Co 3 Al 0.75 TM 0.25 with and without the presence of APB increases linearly with the volume of the corresponding FCC elements, indicating the contribution of the solute atoms on lattice distortion of bulk and (010) APB. Particularly, the strong dependence of the APB energy on the composition is comprehensively discussed together with the available experimental and theoretical data in the literature. The negative (010) APB energy indicates that the formation of (010) APB could stabilize the ordered L1 2 (or the FCC-lattice) Co 3 Al, and the local L1 2 → D0 22 phase transformation can occur. The physical natures of lattice distortions caused by the fault layers of APB and the solute atoms are characterized by bonding charge density. It is found that the solute atoms, occupying Al site of L1 2 phase and its (010) APB, increase the local bonding strength along (010) through the electron redistribution during forming the chemical bonds with Co, revealing an intrinsic solid-solution strengthening mechanism. This work provides an insight into the atomic and electronic basis for solid-solution strengthening mechanism of L1 2 Co 3 Al 0.75 TM 0.25 .",
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Atomic and electronic basis for solutes strengthened (010) anti-phase boundary of L1 2 Co 3 (Al, TM) : A comprehensive first-principles study. / Wang, William Yi; Xue, Fei; Zhang, Ying; Shang, Shunli; Wang, Yi; Darling, Kristopher A.; Kecskes, Laszlo J.; Li, Jinshan; Hui, Xidong; Feng, Qiang; Liu, Zi-kui.

In: Acta Materialia, Vol. 145, 15.02.2018, p. 30-40.

Research output: Contribution to journalArticle

TY - JOUR

T1 - Atomic and electronic basis for solutes strengthened (010) anti-phase boundary of L1 2 Co 3 (Al, TM)

T2 - A comprehensive first-principles study

AU - Wang, William Yi

AU - Xue, Fei

AU - Zhang, Ying

AU - Shang, Shunli

AU - Wang, Yi

AU - Darling, Kristopher A.

AU - Kecskes, Laszlo J.

AU - Li, Jinshan

AU - Hui, Xidong

AU - Feng, Qiang

AU - Liu, Zi-kui

PY - 2018/2/15

Y1 - 2018/2/15

N2 - The crystallographic and electronic structures of (010) APB of L1 2 Co 3 Al 0.75 TM 0.25 are studied by high-resolution transmission electron microscopy and first-principles calculations. Effects of solute atoms (TM = Cr, Hf, Mo, Ni, Re, Ru, Ta, Ti, W and Y) on the formation energy, lattice parameters/distortion, magnetism, and bonding strength of the (010) APB in Co 3 Al 0.75 TM 0.25 are obtained from first-principles calculations. Comparing to the equilibrium volume of Co 3 Al, it is found that the volume change of the Co 3 Al 0.75 TM 0.25 with and without the presence of APB increases linearly with the volume of the corresponding FCC elements, indicating the contribution of the solute atoms on lattice distortion of bulk and (010) APB. Particularly, the strong dependence of the APB energy on the composition is comprehensively discussed together with the available experimental and theoretical data in the literature. The negative (010) APB energy indicates that the formation of (010) APB could stabilize the ordered L1 2 (or the FCC-lattice) Co 3 Al, and the local L1 2 → D0 22 phase transformation can occur. The physical natures of lattice distortions caused by the fault layers of APB and the solute atoms are characterized by bonding charge density. It is found that the solute atoms, occupying Al site of L1 2 phase and its (010) APB, increase the local bonding strength along (010) through the electron redistribution during forming the chemical bonds with Co, revealing an intrinsic solid-solution strengthening mechanism. This work provides an insight into the atomic and electronic basis for solid-solution strengthening mechanism of L1 2 Co 3 Al 0.75 TM 0.25 .

AB - The crystallographic and electronic structures of (010) APB of L1 2 Co 3 Al 0.75 TM 0.25 are studied by high-resolution transmission electron microscopy and first-principles calculations. Effects of solute atoms (TM = Cr, Hf, Mo, Ni, Re, Ru, Ta, Ti, W and Y) on the formation energy, lattice parameters/distortion, magnetism, and bonding strength of the (010) APB in Co 3 Al 0.75 TM 0.25 are obtained from first-principles calculations. Comparing to the equilibrium volume of Co 3 Al, it is found that the volume change of the Co 3 Al 0.75 TM 0.25 with and without the presence of APB increases linearly with the volume of the corresponding FCC elements, indicating the contribution of the solute atoms on lattice distortion of bulk and (010) APB. Particularly, the strong dependence of the APB energy on the composition is comprehensively discussed together with the available experimental and theoretical data in the literature. The negative (010) APB energy indicates that the formation of (010) APB could stabilize the ordered L1 2 (or the FCC-lattice) Co 3 Al, and the local L1 2 → D0 22 phase transformation can occur. The physical natures of lattice distortions caused by the fault layers of APB and the solute atoms are characterized by bonding charge density. It is found that the solute atoms, occupying Al site of L1 2 phase and its (010) APB, increase the local bonding strength along (010) through the electron redistribution during forming the chemical bonds with Co, revealing an intrinsic solid-solution strengthening mechanism. This work provides an insight into the atomic and electronic basis for solid-solution strengthening mechanism of L1 2 Co 3 Al 0.75 TM 0.25 .

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