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The ab initio electronic structure calculations show importance of nanotwinning concept for understanding martensitic lattice geometry in Ni2MnGa magnetic shape memory alloys. All modulated martensitic structures, 4O, 10M and 14M, are stabilized due to the presence of nanotwin double layers in the structure, i.e., nanotwins consisting of two (101) lattice planes of nonmodulated martensitic structure. In all structures, the most significant decrease of total energy arises from a shift of Mn and Ga atoms at the nanotwin boundaries by about 1% of atomic coordinate.

Nanotwinning and Modulation of Martensitic Structures in Ni2MnGa Alloy: An <em>ab initio</em> Study

Nanotwinning and Modulation of Martensitic Structures in Ni₂MnGa Alloy: An <em>ab initio</em> Study