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

Zahn D, Tlatlik H (2010)


Publication Type: Journal article

Publication year: 2010

Journal

Book Volume: 16

Pages Range: 13385-13389

Journal Issue: 45

DOI: 10.1002/chem.201001481

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.

Authors with CRIS profile

Additional Organisation(s)

Involved external institutions

How to cite

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: Download