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Full-Featured Simulation of Reconstructive Solid-Solid Phase Transitions by Stefano Leoni; Dirk Zahn is a Chemistry article available to read on EtoBox.
What is Full-Featured Simulation of Reconstructive Solid-Solid Phase Transitions about?
Reconstructive phase transitions with first-order thermodynamics are of fundamental importance. The simplicity of the structural types involved contrasts with the theoretical and experimental difficulty in assessing their mechanisms. By combining advanced molecular dynamics simulations and modeling approaches [1Ϫ6] we elucidate mechanisms at the atomic level of detail. Our approach does not involve any overdriving of simulation parameters or imposing artificial constraints on the system, i.e., we can simulate at conditions directly corresponding to the experiments. This allows an unbiased identification of the mechanisms of phase transitions in ionic and semi-conducting materials [1Ϫ4,7]. Apart from isolated nucleation events, also multiple, coexisting nucleation centers are accessible. This opened the study of the morphogenesis of interface and grain boundary formation from coalescing domains of different orientations. The latter are identified to partially act as preferred nucleation centers, and cause an asymmetry between forward and backward transition [8]. Furthermore, the role of chemical composition in driving domain formation and interface propagation can be investigated [9
Who reads Full-Featured Simulation of Reconstructive Solid-Solid Phase Transitions?
It is typically read by researchers, students, and practitioners in Chemistry.
- Author
- Stefano Leoni; Dirk Zahn
- Publisher
- John Wiley and Sons; Wiley (John Wiley & Sons); Wiley - V C H Verlag GmbbH & Co.; Wiley (ISSN 0372-7874)
- Published
- 2006
- Language
- EN
- Field
- Chemistry (Physical Sciences)