Artículo
Cation diffusion in yttria-zirconia by molecular dynamics
Autor/es | González Romero, Roberto Luis
Meléndez, J. J. Gómez García, Diego Cumbrera Hernández, Francisco Luis Domínguez Rodríguez, Arturo Wakai, F. |
Departamento | Universidad de Sevilla. Departamento de Física de la Materia Condensada |
Fecha de publicación | 2011 |
Fecha de depósito | 2019-02-13 |
Publicado en |
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Resumen | This paper presents a novel methodology to calculate cation diffusion coefficients and activation energies in cubic Y2O3–ZrO2 by Molecular Dynamics. The calculation is based upon modulating the interaction potential to ... This paper presents a novel methodology to calculate cation diffusion coefficients and activation energies in cubic Y2O3–ZrO2 by Molecular Dynamics. The calculation is based upon modulating the interaction potential to promote cation mobility within the lattice. The technique was calibrated by measuring static properties and oxygen self-diffusion characteristics, and then applied to cation diffusion. The respective activation energies and diffusion coefficients agree well with experimental findings. Preliminary results about grain boundary cation diffusion are presented for the first time as a proof of the potentiality of the procedure |
Agencias financiadoras | Ministerio de Ciencia e Innovación (MICIN). España Agencia Española de Cooperación Internacional para el Desarrollo (AECID) |
Identificador del proyecto | MAT2009-14351-C02-01
MAT2009-14351-C02-02 536875 |
Cita | González Romero, R.L., Meléndez, J.J., Gómez García, D., Cumbrera Hernández, F.L., Domínguez Rodríguez, A. y Wakai, F. (2011). Cation diffusion in yttria-zirconia by molecular dynamics. Solid State Ionics, 204-205, 1-6. |
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