Lattice Instabilities and Phase Transformations in Fe from Atomistic Simulations
| Autor: | Hélio Goldenstein, Charlotte Becquart, J. E. Guimarães Silva, Roberto G.A. Veiga, M. G. Di V. Cuppari |
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| Rok vydání: | 2017 |
| Předmět: |
Condensed matter physics
Chemistry Metals and Alloys Non-equilibrium thermodynamics Thermodynamics 02 engineering and technology 021001 nanoscience & nanotechnology Condensed Matter Physics 01 natural sciences Molecular dynamics Lattice (order) 0103 physical sciences Materials Chemistry 010306 general physics 0210 nano-technology Bond order potential Embedded atom model |
| Zdroj: | Journal of Phase Equilibria and Diffusion. 38:185-194 |
| ISSN: | 1863-7345 1547-7037 |
| DOI: | 10.1007/s11669-017-0524-0 |
| Popis: | The stability of the body- and face-centered cubic lattices corresponding to the α and γ phases of Fe, respectively, as well as the transformation of one phase to the other were investigated by atomistic simulations. Two interatomic potentials were used: the embedded atom method (EAM) potential of Meyer and Entel and the bond order potential (BOP) developed by Muller et al. The suitability of the potentials for investigating structural transformations in Fe was verified using nonequilibrium free energy calculations and molecular dynamics simulations. The results showed that the EAM potential is capable of describing the bcc → fcc and fcc → bcc transformations whereas no transformation was observed for the computationally more expensive BOP potential with the simulation set up used. |
| Databáze: | OpenAIRE |
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