Dissemination
Publications |
Talks |
Posters |
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum as case studies, we demonstrate that simulations performed with the modified force field yield quantitatively correctly both the melting temperature of the metals and their ground-state properties. It is shown that the accounting for the long-range interatomic interactions noticeably affects the melting point assessment.
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An improvement of the screening-corrected Additivity Rule (SCAR) is proposed for calculating electron and positron scattering cross sections from polyatomic molecules within the independent atom model (IAM), following the analysis of numerical solutions to the three-dimensional Lippmann–Schwinger equation for multicenter potentials. Interference contributions affect all the considered energy range (1–300 eV); the lower energies where the atomic screening is most effective and higher energies, where interatomic distances are large compared to total cross sections and electron wavelengths.
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Soraia Rosa, Olivier Tillement, Karl Butterworth and Kevin M. Prise, Irish Radiation Research Society, November 1-12, 2016
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S. Grellet, M.A. Smialek, N. Mason, J. Golding, Dynamics of Systems in the Nanoscale 2016, October 3-7, 2016
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Kaspar Haume, Pablo de Vera, Alexey V. Verkhovtsev, Eugene Surdotovich, Nigel J. Mason, Andrey V. Solov’yov, Dynamics of Systems in the Nanoscale 2016, October 3-7, 2016
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L. Ellis-Gibbings, A. Traore, K. Krupa, J. C. Oller, F. Ferreira da Silva, P. Limao-Vieira and G. Garcia, SPIG 2016
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Maurizio Dapor, Pablo de Vera, Isabel Abril, Rafael Garcia-Molina, Dynamics of Systems in the Nanoscale 2016, October 3-7, 2016
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P. de Vera, F. Currell, N. J. Mason, and A. Solov'yov; 2nd Conference on Multiscale Modelling of Condensed Phase and Biological Systems, Manchester, April 13th to 15th 2016. Poster presentation by ESR 8/15 Pablo de Vera Gomis.
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E. Porcel, M. Bolsa, N. Usami, K. Kobayashi, O. Tillement, Y. Furusawa, D. Salado, L. Stefancikova, V. Ivosev and S. Lacombe, ICTR-PHE 2016.
From February 15th to 19th, Marta Bolsa Ferruz (ESR 1) went in Geneva, Switzerland to promote Argent through the presentation of her poster.
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P. de Vera, F. Currell, J. Kohanoff, S. Lacombe, N. J. Mason, and A. Solov'yov; 2nd Conference on Multiscale Modelling of Condensed Phase and Biological Systems, Manchester, April 13th to 15th 2016. Oral presentation by ESR 8/15 Pablo de Vera Gomis
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