Phase transitions in titanium with an analytic bond-order potential
arXiv:1905.01197 · doi:10.1088/1361-651X/ab471d
Abstract
Titanium is the base material for a number of technologically important alloys for energy conversion and structural applications. Atomic-scale studies of Ti-based metals employing first-principles methods, such as density functional theory, are limited to ensembles of a few hundred atoms. To perform large-scale and/or finite temperature simulations, computationally more efficient interatomic potentials are required. In this work, we coarse grain the tight-binding (TB) approximation to the electronic structure and develop an analytic bond-order potential (BOP) for Ti by fitting to the energies and forces of elementary deformations of simple structures. The BOP predicts the structural properties of the stable and defective phases of Ti with a quality comparable to previous TB parametrizations at a much lower computational cost. The predictive power of the model is demonstrated for simulations of martensitic transformations.
References in corpus (9)
- Interatomic potentials for atomistic simulations of the Ti-Al system
- Classical potential describes martensitic phase transformations between the , and titanium phases
- Development of an Interatomic Potential for the Simulation of Defects, Plasticity and Phase Transformations in Titanium
- Conceptual and practical bases for the high accuracy of machine learning interatomic potential
- An Empirical Tight-Binding Model for Titanium Phase Transformations
- Thermal Stabilization of the HCP Phase in Titanium
- BOPfox program for tight-binding and analytic bond-order potential calculations
- Electronic structure based descriptor for characterizing local atomic environments
- First principles characterization of reversible martensitic transformations