Crystallographic map: A general lattice and basis formalism enabling efficient and discretized exploration of crystallographic phase space

David Mrdjenovich and Kristin A. Persson

Phys. Rev. Materials 8, 033401 – Published 13 March 2024

Abstract

Three-dimensional lattices are fundamental to solid-state physics. The description of a lattice with an atomic basis constitutes the necessary information to predict solid phase properties and evolution. Here, we present an algorithm for systematically exploring crystallographic phase space. Coupled with ab initio techniques, such as density functional theory, this algorithm offers an approach for exploring and tuning materials behavior, with a broad range of potential applications: particularly martensitic phase transformations and materials stability.

Received 3 August 2022
Accepted 20 December 2023

DOI:https://doi.org/10.1103/PhysRevMaterials.8.033401

Physics Subject Headings (PhySH)

Crystal phenomena Crystal structure Ferroelectric phase transition First order phase transitions Martensitic phase transition Phase transitions

Condensed Matter, Materials & Applied Physics

Authors & Affiliations

David Mrdjenovich¹ and Kristin A. Persson^1,2,*

¹Department of Materials Science & Engineering, 210 Hearst Mining Building, University of California, Berkeley, California 94720, USA
²Lawrence Berkeley National Laboratory, 1 Cyclotron Road, Berkeley, California 94720, USA