Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium

M. I. Mendelev, T. L. Underwood, G. J. Ackland

Research output: Contribution to journalArticle

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Abstract

New interatomic potentials describing defects, plasticity, and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine it. We apply a molecular dynamics method based on determination of the melting temperature of competing solid phases, and Gibbs-Helmholtz integration, and a lattice-switch Monte Carlo method: these agree on the hcp-bcc transformation temperatures to within 2 K. We were able to develop embedded atom potentials which give a good fit to either low or high temperature data, but not both. The first developed potential (Ti1) reproduces the hcp-bcc transformation and melting temperatures and is suitable for the simulation of phase transitions and bcc Ti. Two other potentials (Ti2 and Ti3) correctly describe defect properties and can be used to simulate plasticity or radiation damage in hcp Ti. The fact that a single embedded atom method potential cannot describe both low and high temperature phases may be attributed to neglect of electronic degrees of freedom, notably bcc has a much higher electronic entropy. A temperature-dependent potential obtained from the combination of potentials Ti1 and Ti2 may be used to simulate Ti properties at any temperature.

Original languageEnglish
Article number154102
JournalJournal of Chemical Physics
Volume145
Issue number15
DOIs
Publication statusPublished - 21 Oct 2016

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Titanium
plastic properties
Plasticity
phase transformations
titanium
Phase transitions
Defects
defects
simulation
Temperature
temperature
Melting point
melting
Atoms
Radiation damage
embedded atom method
Molecular dynamics
radiation damage
electronics
Monte Carlo methods

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Development of an interatomic potential for the simulation of defects, plasticity, and phase transformations in titanium. / Mendelev, M. I.; Underwood, T. L.; Ackland, G. J.

In: Journal of Chemical Physics, Vol. 145, No. 15, 154102, 21.10.2016.

Research output: Contribution to journalArticle

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