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

Horbach J, Rozas R, Unruh T, Meyer A (2009)


Publication Status: Published

Publication Type: Journal article

Publication year: 2009

Journal

Publisher: AMER PHYSICAL SOC

Book Volume: 80

Journal Issue: 21

DOI: 10.1103/PhysRevB.80.212203

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.

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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).

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