Atomistic In Situ Investigation of the Morphogenesis of Grains during Pressure-Induced Phase Transitions: Molecular Dynamics Simulations of the B1-B2 Transformation of RbCl

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autorinnen und Autoren: Zahn D, Tlatlik H
Zeitschrift: Chemistry - A European Journal
Jahr der Veröffentlichung: 2010
Band: 16
Heftnummer: 45
Seitenbereich: 13385-13389
ISSN: 0947-6539
eISSN: 1521-3765


Abstract

The mechanistic details of the pressure-induced B1--B2 phase transition of rubidium chloride are investigated in a series of transition path sampling molecular dynamics simulations. The B2$i̊ghtarrow$B1 transformation proceeds by nucleation and growth involving several, initially separated, nucleation centers. We show how independent and partially correlated nucleation events can function within a global mechanism and explore the evolution of phase domains during the transition. From this, the mechanisms of grain boundary formation are elaborated. The atomic structure of the domain--domain interfaces fully support the concept of Bernal polyhedra. Indeed, the manifold of different grain morphologies obtained from our simulations may be rationalized on the basis of essentially only two different kinds of Bernal polyhedra. The latter also play a crucial role for the B1$\g̊htarrow$B2 transformation and specific grain boundary motifs are identified as preferred nucleation centers for this transition.


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


Einrichtungen weiterer Autorinnen und Autoren

Leibniz-Institut für Neue Materialien gGmbH / Leibniz Institute for New Materials (INM)


Forschungsbereiche

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


Zitierweisen

APA:
Zahn, D., & Tlatlik, H. (2010). Atomistic In Situ Investigation of the Morphogenesis of Grains during Pressure-Induced Phase Transitions: Molecular Dynamics Simulations of the B1-B2 Transformation of RbCl. Chemistry - A European Journal, 16(45), 13385-13389. https://dx.doi.org/10.1002/chem.201001481

MLA:
Zahn, Dirk, and Harald Tlatlik. "Atomistic In Situ Investigation of the Morphogenesis of Grains during Pressure-Induced Phase Transitions: Molecular Dynamics Simulations of the B1-B2 Transformation of RbCl." Chemistry - A European Journal 16.45 (2010): 13385-13389.

BibTeX: 

Zuletzt aktualisiert 2019-26-03 um 17:08