When a defect is a pathway to improve stability: a case study of the L12 Co3TM superlattice intrinsic stacking fault

Ying Zhang, Jinshan Li, William Yi Wang, Peixuan Li, Bin Tang, Jun Wang, Hongchao Kou, Shunli Shang, Yi Wang, Laszlo J. Kecskes, Xidong Hui, Qiang Feng, Zi-kui Liu

Research output: Contribution to journalArticle

Abstract

Effect of solutes of transition metals (TM = Cr, Fe, Hf, Mn, Mo, Nb, Ni, Pt, Rh, Ru, Re, Ta, Ti, V, W, Y and Zr) on the local phase transition between the L12 and D019 structures in superlattice intrinsic stacking fault (SISF) of Co3TM has been investigated. All the models employed herein, i.e. (1) the SISF-containing supercell, (2) the axial nearest-neighbor Ising (ANNI) model, and (3) both the L12- and D019-containing (L12 + D019) supercell, yield the same result regarding the stability of SISF in L12-type Co3TM. In the view of bonding charge density, the atomic and electronic basis of local D019 phase transition in the SISF fault layers of Co3TM are revealed. Especially, the negative SISF energy predicted by the L12 + D019 model suggests that both the SISF fault layers (i.e. the local D019 structure) and the L12 phase of Co3TM can be stabilized through a coupling interaction between the fault layers and the solutes, paving a pathway to stabilize Co-base superalloys via Co3TM precipitate. Moreover, the consist results of ESISF via the ANNI model with the classical SISF-supercell method utilized in first-principles calculations supports the approach to efficiently distinguish various planar faults and predict their corresponding energies, such as SISF, superlattice intrinsic stacking fault, anti-phase boundaries, and so on.

Original languageEnglish (US)
Pages (from-to)13609-13618
Number of pages10
JournalJournal of Materials Science
Volume54
Issue number21
DOIs
StatePublished - Nov 15 2019

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Stacking faults
Defects
Ising model
Phase transitions
Phase boundaries
Charge density
Superalloys
Transition metals
Precipitates

All Science Journal Classification (ASJC) codes

  • Materials Science(all)
  • Mechanics of Materials
  • Mechanical Engineering

Cite this

Zhang, Ying ; Li, Jinshan ; Wang, William Yi ; Li, Peixuan ; Tang, Bin ; Wang, Jun ; Kou, Hongchao ; Shang, Shunli ; Wang, Yi ; Kecskes, Laszlo J. ; Hui, Xidong ; Feng, Qiang ; Liu, Zi-kui. / When a defect is a pathway to improve stability : a case study of the L12 Co3TM superlattice intrinsic stacking fault. In: Journal of Materials Science. 2019 ; Vol. 54, No. 21. pp. 13609-13618.
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abstract = "Effect of solutes of transition metals (TM = Cr, Fe, Hf, Mn, Mo, Nb, Ni, Pt, Rh, Ru, Re, Ta, Ti, V, W, Y and Zr) on the local phase transition between the L12 and D019 structures in superlattice intrinsic stacking fault (SISF) of Co3TM has been investigated. All the models employed herein, i.e. (1) the SISF-containing supercell, (2) the axial nearest-neighbor Ising (ANNI) model, and (3) both the L12- and D019-containing (L12 + D019) supercell, yield the same result regarding the stability of SISF in L12-type Co3TM. In the view of bonding charge density, the atomic and electronic basis of local D019 phase transition in the SISF fault layers of Co3TM are revealed. Especially, the negative SISF energy predicted by the L12 + D019 model suggests that both the SISF fault layers (i.e. the local D019 structure) and the L12 phase of Co3TM can be stabilized through a coupling interaction between the fault layers and the solutes, paving a pathway to stabilize Co-base superalloys via Co3TM precipitate. Moreover, the consist results of ESISF via the ANNI model with the classical SISF-supercell method utilized in first-principles calculations supports the approach to efficiently distinguish various planar faults and predict their corresponding energies, such as SISF, superlattice intrinsic stacking fault, anti-phase boundaries, and so on.",
author = "Ying Zhang and Jinshan Li and Wang, {William Yi} and Peixuan Li and Bin Tang and Jun Wang and Hongchao Kou and Shunli Shang and Yi Wang and Kecskes, {Laszlo J.} and Xidong Hui and Qiang Feng and Zi-kui Liu",
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Zhang, Y, Li, J, Wang, WY, Li, P, Tang, B, Wang, J, Kou, H, Shang, S, Wang, Y, Kecskes, LJ, Hui, X, Feng, Q & Liu, Z 2019, 'When a defect is a pathway to improve stability: a case study of the L12 Co3TM superlattice intrinsic stacking fault', Journal of Materials Science, vol. 54, no. 21, pp. 13609-13618. https://doi.org/10.1007/s10853-019-03884-z

When a defect is a pathway to improve stability : a case study of the L12 Co3TM superlattice intrinsic stacking fault. / Zhang, Ying; Li, Jinshan; Wang, William Yi; Li, Peixuan; Tang, Bin; Wang, Jun; Kou, Hongchao; Shang, Shunli; Wang, Yi; Kecskes, Laszlo J.; Hui, Xidong; Feng, Qiang; Liu, Zi-kui.

In: Journal of Materials Science, Vol. 54, No. 21, 15.11.2019, p. 13609-13618.

Research output: Contribution to journalArticle

TY - JOUR

T1 - When a defect is a pathway to improve stability

T2 - a case study of the L12 Co3TM superlattice intrinsic stacking fault

AU - Zhang, Ying

AU - Li, Jinshan

AU - Wang, William Yi

AU - Li, Peixuan

AU - Tang, Bin

AU - Wang, Jun

AU - Kou, Hongchao

AU - Shang, Shunli

AU - Wang, Yi

AU - Kecskes, Laszlo J.

AU - Hui, Xidong

AU - Feng, Qiang

AU - Liu, Zi-kui

PY - 2019/11/15

Y1 - 2019/11/15

N2 - Effect of solutes of transition metals (TM = Cr, Fe, Hf, Mn, Mo, Nb, Ni, Pt, Rh, Ru, Re, Ta, Ti, V, W, Y and Zr) on the local phase transition between the L12 and D019 structures in superlattice intrinsic stacking fault (SISF) of Co3TM has been investigated. All the models employed herein, i.e. (1) the SISF-containing supercell, (2) the axial nearest-neighbor Ising (ANNI) model, and (3) both the L12- and D019-containing (L12 + D019) supercell, yield the same result regarding the stability of SISF in L12-type Co3TM. In the view of bonding charge density, the atomic and electronic basis of local D019 phase transition in the SISF fault layers of Co3TM are revealed. Especially, the negative SISF energy predicted by the L12 + D019 model suggests that both the SISF fault layers (i.e. the local D019 structure) and the L12 phase of Co3TM can be stabilized through a coupling interaction between the fault layers and the solutes, paving a pathway to stabilize Co-base superalloys via Co3TM precipitate. Moreover, the consist results of ESISF via the ANNI model with the classical SISF-supercell method utilized in first-principles calculations supports the approach to efficiently distinguish various planar faults and predict their corresponding energies, such as SISF, superlattice intrinsic stacking fault, anti-phase boundaries, and so on.

AB - Effect of solutes of transition metals (TM = Cr, Fe, Hf, Mn, Mo, Nb, Ni, Pt, Rh, Ru, Re, Ta, Ti, V, W, Y and Zr) on the local phase transition between the L12 and D019 structures in superlattice intrinsic stacking fault (SISF) of Co3TM has been investigated. All the models employed herein, i.e. (1) the SISF-containing supercell, (2) the axial nearest-neighbor Ising (ANNI) model, and (3) both the L12- and D019-containing (L12 + D019) supercell, yield the same result regarding the stability of SISF in L12-type Co3TM. In the view of bonding charge density, the atomic and electronic basis of local D019 phase transition in the SISF fault layers of Co3TM are revealed. Especially, the negative SISF energy predicted by the L12 + D019 model suggests that both the SISF fault layers (i.e. the local D019 structure) and the L12 phase of Co3TM can be stabilized through a coupling interaction between the fault layers and the solutes, paving a pathway to stabilize Co-base superalloys via Co3TM precipitate. Moreover, the consist results of ESISF via the ANNI model with the classical SISF-supercell method utilized in first-principles calculations supports the approach to efficiently distinguish various planar faults and predict their corresponding energies, such as SISF, superlattice intrinsic stacking fault, anti-phase boundaries, and so on.

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