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For multi-stage, displacive structural transitions we present a general framework that accounts for various intermediate modulated phases, elastic constant, phonon and related thermodynamic anomalies. Based on the presence or absence of modulated phases we classify these transformations in four categories and apply this approach to four different representative materials: Ni-Mn-Ga, NiTi(Fe),Ni-Al, Cu-Zn-Al and alpha-U. We suggest that the anomalous increase in elastic constant(s) and phonon frequency observed when approaching the martensitic transition from above is a signature of the conmensurate modulated phase.
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural transformations in
Nanocrystals can exist in multiply twinned structures like the icosahedron, or single crystalline structures like the cuboctahedron or Wulff-polyhedron. Structural transformation between these polymorphic structures can proceed through diffusion or d
The transformation stretch tensor plays an essential role in the evaluation of conditions of compatibility between phases and the use of the Cauchy-Born rule. This tensor is difficult to measure directly from experiment. We give an algorithm for the
We develop parameters for the interlayer Kolmogorov-Crespi (KC) potential to study structural features of four transition metal dichalcogenides (TMDs): MoS$_2$, WS$_2$, MoSe$_2$ and WSe$_2$. We also propose a mixing rule to extend the parameters to t
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have been the subject of sustained research interest due to their extraordinary electronic and optical properties. They also exhibit a wide range of structural phases because of the differ