Modeling martensic transformations in crystalline solids: validity and redesign of geometric approaches

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autorinnen und Autoren: Zahn D
Zeitschrift: Zeitschrift für Kristallographie
Jahr der Veröffentlichung: 2011
Band: 226
Heftnummer: 7
Seitenbereich: 568-575
ISSN: 0044-2968


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.


FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Zahn, Dirk Prof. Dr.
Professur für Theoretische Chemie


Zusätzliche Organisationseinheit(en)
Exzellenz-Cluster Engineering of Advanced Materials


Forschungsbereiche

A3 Multiscale Modeling and Simulation
Exzellenz-Cluster Engineering of Advanced Materials


Zitierweisen

APA:
Zahn, D. (2011). Modeling martensic transformations in crystalline solids: validity and redesign of geometric approaches. Zeitschrift für Kristallographie, 226(7), 568-575. https://dx.doi.org/10.1524/zkri.2011.1368

MLA:
Zahn, Dirk. "Modeling martensic transformations in crystalline solids: validity and redesign of geometric approaches." Zeitschrift für Kristallographie 226.7 (2011): 568-575.

BibTeX: 

Zuletzt aktualisiert 2019-14-03 um 09:08