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New interatomic potentials describing defects, plasticity and hightemperature phase transitions for Ti are presented. Fitting the martensitichcp-bcc phase transformation temperature requires an efficient and accuratemethod to determine it. We apply a molecular dynamics (MD) method based ondetermination of the melting temperature of competing solid phases, andGibbs-Helmholtz integration, and a lattice-switch Monte Carlo method (LSMC):these agree on the hcp-bcc transformation temperatures to within 2 K. We wereable to develop embedded atom potentials which give a good fit to either low orhigh temperature data, but not both. The first developed potential (Ti1)reproduces the hcp-bcc transformation and melting temperatures and is suitablefor the simulation of phase transitions and bcc Ti. Two other potentials (Ti2and Ti3) correctly describe defect properties, and can be used to simulateplasticity or radiation damage in hcp Ti. The fact that a single EAM potentialcannot describe both low and high temperature phases may be attributed toneglect of electronic degrees of freedom, notably bcc has a much higherelectronic entropy. A temperature-dependent potential obtained from thecombination of potentials Ti1 and Ti2 may be used to simulate Ti properties atany temperature.

Development of an Interatomic Potential for the Simulation of Defects, Plasticity and Phase Transformations in Titanium