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Atomistic simulations of twin facets associated with three-dimensional { []011 } twins in magnesium

Authors
  • Zeng, Qiyu
  • Gong, Mingyu
  • Ma, Houyu
  • Shen, Yao
  • Nie, Jian-feng
  • Wang, Jian
  • Liu, Yue
Publication Date
Jul 10, 2023
Source
University of Nebraska - Lincoln
Keywords
License
Unknown
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Abstract

Twinning is a deformation mechanism that creates three-dimensional (3D) twin domains through the migration of twin facets. This occurs via the nucleation and glide of twinning disconnections (TDs), which can pile up to create twin facets. A comprehensive under- standing of twin facets associated with 3D twins, including their atomic structures and energies, is crucial for understanding deformation twinning. In this study, we propose a molecular statics/dynamics (MS/MD) approach to determine characteristic twin facets enclosing 3D non-equilibrium/equilibrium { [] 011 } twin domains, which has been much less studied than the counterpart { [] 012 } twin domains. The stability of different TD pile-up arrangement with varying line senses informs the morphology of 3D non-equilibrium twins, which are bounded by { 10 [] 0 } T ||{ [] 013 } M , { 10 [] 1 } T ||{0002} M and { 10 [] 3 } T ||{ 10 [] 3 } M coherent facets associated with pile-up of edge TDs, and discrete non-edge TDs aligned along CTBs with their line senses parallel to < 4 [] 13 > , < 1 [] 01 > , < 5 [] [] 6 > < 2 [][] 3 > or < 10 [] 2 > axes. Formation of semi-coherent facets of equilibrium twins is accompanied by rearrangement of TDs around misfit dislocations. 3D equilibrium { []011 } twins may comprise { 10 [] 1 } T ||{0002} M , { 14 [] 7 } T ||{ 3 [] 19 } M , { [] 6 [] 7 } T ||{ 5 [] 17 } M , { [] 4 [] 3 } T ||{ 3 [] 13 } M , { 01 [] 0 } T ||{ 01 [] 1 } M and { 0 [] 21 } T ||{ 0 [] 21 } M semi-coherent facets in < 1 [] 10 > , < 4 [] 13 > , < 1 [] 01 > , < 5 [] [] 6 > , < 2 [] [] 3 > and < 10 [] 2 > axes, respectively.

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