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Point defect structures in hexagonal close packed metals and across the Periodic Table

Andrew R. Warwick, Pui-Wai Ma, and Sergei L. Dudarev

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Phys. Rev. Materials 9, 093605 – Published 30 September, 2025

DOI: https://doi.org/10.1103/qmfp-j51l

Abstract

We present a comprehensive ab initio dataset of formation energies and elastic properties of intrinsic point defects across all the transition and rare earth hexagonal close packed (hcp) metals, as well as metalloid elements with hcp crystal structure. Point defect properties appear weakly correlated with the c/a ratio of the hcp lattice. Instead, it is the position of an element in the Periodic Table that primarily defines the relaxation volume tensor, elastic dipole tensor, and formation energy of a point defect. This suggests that the local variations in the electronic structure and interatomic bonding at the core of a defect dominate its properties, as opposed to long-range elastic deformations of the lattice. Across all the metals, we find that the relaxation volumes of vacancies and self-interstitial defects are correlated with atomic volumes, with values of −0.35 and 1.46 atomic volumes for a vacancy and a self-interstitial defect, respectively, providing a universally good approximation independent of the crystal structure. This study complements and completes the existing point defect databases spanning body-centered cubic and face-centered cubic metals.

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Phys. Rev. Materials 9, 093605– Published 30 September, 2025
  • Received 27 May 2025
  • Accepted 20 August 2025
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