Crystal-Structure Matches in Solid-Solid Phase Transitions
arXiv:2305.05278 · doi:10.1103/PhysRevLett.132.086101
Abstract
The exploration of solid-solid phase transition suffers from the uncertainty of how atoms in two crystal structures match. We devised a theoretical framework to describe and classify crystal-structure matches (CSM). Such description fully exploits the translational and rotational symmetries and is independent of the choice of supercells. This is enabled by the use of the Hermite normal form, an analog of reduced echelon form for integer matrices. With its help, exhausting all CSMs is made possible, which goes beyond the conventional optimization schemes. In an example study of the martensitic transformation of steel, our enumeration algorithm finds many candidate CSMs with lower strains than known mechanisms. Two long-sought CSMs accounting for the most commonly observed Kurdjumov-Sachs orientation relationship and the Nishiyama-Wassermann orientation relationship are unveiled. Given the comprehensiveness and efficiency, our enumeration scheme provide a promising strategy for solid-solid phase transition mechanism research.
main text (6 pages, 4 figures) + supplemental material (10 pages, 8 figures)
References in corpus (17)
- Escaping free-energy minima
- On representing chemical environments
- AFLOW: An automatic framework for high-throughput materials discovery
- Predicting crystal structures: the Parrinello-Rahman method revisited
- Generating derivative structures: Algorithm and applications
- Nucleation mechanism for the direct graphite-to-diamond phase transition
- Metrics for measuring distances in configuration spaces
- A Theoretical Investigation of Orientation Relationships and Transformation Strains in Steels
- Determination of the stretch tensor for structural transformations
- Permutation-invariant distance between atomic configurations
- Matching Crystal Structures Atom-to-Atom
- Size-Dependent Nucleation in Crystal Phase Transition from Machine Learning Metadynamics
- Nucleating a Different Coordination in a Crystal under Pressure: A Study of the B1-B2 Transition in NaCl by Metadynamics
- Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis
- Optimality of General Lattice Transformations with Applications to the Bain Strain in Steel
- Phase Transition Pathway Sampling via Swarm Intelligence and Graph Theory
- Minimization of atomic displacements as a guiding principle of the martensitic phase transformation