Improvement of computer simulation models for metallic melts via quasielastic neutron scattering: A case study of liquid titanium

Beitrag in einer Fachzeitschrift


Details zur Publikation

Autorinnen und Autoren: Horbach J, Rozas R, Unruh T, Meyer A
Zeitschrift: Physical Review B
Verlag: AMER PHYSICAL SOC
Jahr der Veröffentlichung: 2009
Band: 80
Heftnummer: 21
ISSN: 1098-0121


Abstract


A combination of quasielastic neutron scattering (QNS) and molecular-dynamics (MD) simulation is used to modify an embedded atom method (EAM) potential for Ti with respect to the description of melt properties and crystallization from the melt. In the MD simulation, the EAM model is optimized such that agreement with accurate data of self-diffusion coefficients from QNS is achieved. As a result the density and the melting temperature are in good agreement with experiment.



FAU-Autorinnen und Autoren / FAU-Herausgeberinnen und Herausgeber

Unruh, Tobias Prof. Dr.
Professur für Nanomaterialcharakterisierung (Streumethoden)


Einrichtungen weiterer Autorinnen und Autoren

Deutsches Zentrum für Luft- und Raumfahrt e.V. (DLR)


Zitierweisen

APA:
Horbach, J., Rozas, R., Unruh, T., & Meyer, A. (2009). Improvement of computer simulation models for metallic melts via quasielastic neutron scattering: A case study of liquid titanium. Physical Review B, 80(21). https://dx.doi.org/10.1103/PhysRevB.80.212203

MLA:
Horbach, Jürgen, et al. "Improvement of computer simulation models for metallic melts via quasielastic neutron scattering: A case study of liquid titanium." Physical Review B 80.21 (2009).

BibTeX: 

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