Modeling martensic transformations in crystalline solids: validity and redesign of geometric approaches
-
Dirk Zahn
Abstract
Taking use of group theory, elegant mathematics allows transformations between unit cells and the estimate of intermediate structures. This, however, implies a (local) second order-type picture of what in reality is a first-order phase transition. Recent constant pressure molecular dynamics simulations combined with the transition path sampling approach opened a new level of detail for the mechanistic studies of pressure-induced phase transitions. For a selection of computationally favorable systems, we were able to observe local nucleation events, followed by subsequent phase growth and, provided large enough simulation cells, even the identification of phase growth from multiple centers leading to polycrystalline structures. On this basis, the validity of the long-established geometric approaches must be reconsidered. Phase interfaces are typically not smooth (which would justify a local second-order type modeling) but may be as sharp as a single layer of atoms. To account for this issue, a simple and generally applicable concept for the more appropriate design of the geometric modeling approaches to solid-solid transitions is outlined.
© by Oldenbourg Wissenschaftsverlag, Erlangen, Germany
Articles in the same Issue
- Hans Georg von Schnering Memorial
- Density functional analysis of the electronic structure of Cs9InO4:Evidence for the presence of a Cs– anion
- Zn13(CrxAl1−x)27 (x = 0.34–0.37): a new intermetallic phase containing icosahedra as building units
- Modeling martensic transformations in crystalline solids: validity and redesign of geometric approaches
- Isostructural phase transition in the spin crossover compound [Fe(dpp)2(NCS)2] · py
- Synthesis and crystal structure of Ba2In – how binary are binary phase diagrams?
- Structure and properties of EuTSb (T = Cu, Pd, Ag, Pt, Au) and YbIrSb
- Crystal formation from glass, crystal structure refinement and thermal behavior of K1−xRbxBSi2O6 boroleucite solid solutions from X-ray powder diffraction data
- (Bi9)4[Bi3Pb9Br47]: Probing the limits of the concept “crystal”
Articles in the same Issue
- Hans Georg von Schnering Memorial
- Density functional analysis of the electronic structure of Cs9InO4:Evidence for the presence of a Cs– anion
- Zn13(CrxAl1−x)27 (x = 0.34–0.37): a new intermetallic phase containing icosahedra as building units
- Modeling martensic transformations in crystalline solids: validity and redesign of geometric approaches
- Isostructural phase transition in the spin crossover compound [Fe(dpp)2(NCS)2] · py
- Synthesis and crystal structure of Ba2In – how binary are binary phase diagrams?
- Structure and properties of EuTSb (T = Cu, Pd, Ag, Pt, Au) and YbIrSb
- Crystal formation from glass, crystal structure refinement and thermal behavior of K1−xRbxBSi2O6 boroleucite solid solutions from X-ray powder diffraction data
- (Bi9)4[Bi3Pb9Br47]: Probing the limits of the concept “crystal”
