“…Similar to the previous works [2,3,4,5,7,8,9,11,12,13] Let U U U t = I I I +ε ε ε t be the symmetric transformation deformation gradient that transforms the crystal lattice of the parent phase 1 into the crystal lattice of the product phase 2 when both are under stress-free conditions. We decomposeε ε ε t into spherical ε 0t and deviatoric e e e t parts, ε ε ε t = 1/3ε 0t I I I + e e e t .…”
Section: Lattice Instability Criterionmentioning
confidence: 83%
“…This general condition for different symmetries of the deformed lattice transforms to conditions that some elastic moduli or their combinations reduce to zero, which results in various reasonable/succesful applications. For multilattices, relative shift vectors are included in instability criteria along with elastic moduli within the same description [9,13,11,12]. In addition, phonon stability (soft-mode) criteria [9,13,7,8,11,12] were applied.…”
Section: Introductionmentioning
confidence: 99%
“…All of the above instabilities are related to inelastic structural changes, which generate dissipation and require order parameters for their description, which were neglected in [9,2,3,4,5,7,8,11,12,13,14,15].…”
A conceptually novel continuum/atomistic approach for predicting lattice instability during crystal-crystal phase transformations (PTs) is developed for the general loading with an arbitrary stress tensor and large strains. It is based on the synergistic combination of the generalized Landau-type theory for PTs and molecular dynamics (MD) simulations. The continuum approach describes the entire dissipative transformation process in terms of an order parameter, and the general form of the instability criterion is derived utilizing the second law of thermodynamics. The feedback from MD allowed us to present the instability criterion for both direct and reverse PTs in terms of the critical value of the modified transformation work, which is linear in components of the true stress tensor. It was calibrated by MD simulations for direct and reverse PTs between semiconducting silicon Si I and metallic Si II phases under just two different stress states. Then, it describes hundreds of MD simulations under various combinations of three normal and three shear stresses. In particular, the atomistic simulations show that the effects of all three shear stresses along cubic axes on lattice instability of Si I are negligible, which is in agreement with our criterion.
“…Similar to the previous works [2,3,4,5,7,8,9,11,12,13] Let U U U t = I I I +ε ε ε t be the symmetric transformation deformation gradient that transforms the crystal lattice of the parent phase 1 into the crystal lattice of the product phase 2 when both are under stress-free conditions. We decomposeε ε ε t into spherical ε 0t and deviatoric e e e t parts, ε ε ε t = 1/3ε 0t I I I + e e e t .…”
Section: Lattice Instability Criterionmentioning
confidence: 83%
“…This general condition for different symmetries of the deformed lattice transforms to conditions that some elastic moduli or their combinations reduce to zero, which results in various reasonable/succesful applications. For multilattices, relative shift vectors are included in instability criteria along with elastic moduli within the same description [9,13,11,12]. In addition, phonon stability (soft-mode) criteria [9,13,7,8,11,12] were applied.…”
Section: Introductionmentioning
confidence: 99%
“…All of the above instabilities are related to inelastic structural changes, which generate dissipation and require order parameters for their description, which were neglected in [9,2,3,4,5,7,8,11,12,13,14,15].…”
A conceptually novel continuum/atomistic approach for predicting lattice instability during crystal-crystal phase transformations (PTs) is developed for the general loading with an arbitrary stress tensor and large strains. It is based on the synergistic combination of the generalized Landau-type theory for PTs and molecular dynamics (MD) simulations. The continuum approach describes the entire dissipative transformation process in terms of an order parameter, and the general form of the instability criterion is derived utilizing the second law of thermodynamics. The feedback from MD allowed us to present the instability criterion for both direct and reverse PTs in terms of the critical value of the modified transformation work, which is linear in components of the true stress tensor. It was calibrated by MD simulations for direct and reverse PTs between semiconducting silicon Si I and metallic Si II phases under just two different stress states. Then, it describes hundreds of MD simulations under various combinations of three normal and three shear stresses. In particular, the atomistic simulations show that the effects of all three shear stresses along cubic axes on lattice instability of Si I are negligible, which is in agreement with our criterion.
“…Shape memory and superelasticity, the unique properties of these materials, are a result of a diffusionless, solid-solid phase transformation between a high temperature, high symmetry austenite phase and a low temperature, lower symmetry martensite phase [5]. For example, in Ni x Al 1Àx alloys, that exhibit shape memory for x between 61 and 65 at.% [6], the martensite transformation is between a B2-based austenite, with cubic symmetry, and a monoclinic martensite phase denoted by M14 [7,8].…”
a b s t r a c tWe use multi-million-atom molecular dynamics (MD) simulations with an embedded atom model potential parameterized for NiAl to study temperature-and stress-induced martensitic phase transformations in nanocrystalline shape memory alloys. Nucleation of the martensite phase occurs in the grain interiors and grows outward up to the point where further transformation is hindered by the constraints imposed by neighboring grains. Decreasing grain size inhibits the transformation process and the temperature-induced transformation is completely suppressed for samples with average grain sizes of 7.5 nm and less. Interestingly, mechanical loads can induce the martensitic transformation in samples with ultra-fine grains and, quite surprisingly, the sample with 7.5 nm grain size exhibits improved, ultra-fast, superelasticity as compared with its coarser grain counterparts. The simulations provide a picture of the processes that govern the performance and fundamental limits of nanocrystalline shape memory alloys with atomistic resolution.
“…Transformations that exhibit continuity in the first derivatives of the free energy but discontinuity in the second derivative are called second-order phase transitions. Examples of materials exhibiting secondorder phase transitions are ferroelectric [3][4][5] and ferromagnetic materials [6] , shape memory alloys, [7] ferrorelastic materials, [8][9][10] superconductors, [11] and superfluids. [12] A similar definition could be applied to higher-order phase transitions.…”
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