Title | Crystal-Structure Matches in Solid-Solid Phase Transitions |
Authors | Wang, Fang-Cheng Ye, Qi-Jun Zhu, Yu-Cheng Li, Xin-Zheng |
Affiliation | Peking Univ, Frontier Sci Ctr Nanooptoelectron, Sch Phys, State Key Lab Artificial Microstruct & Mesoscop Ph, Beijing 100871, Peoples R China Peking Univ, Interdisciplinary Inst Light Element Quantum Mat, Res Ctr Light Element Adv Mat, Beijing 100871, Peoples R China Peking Univ, Collaborat Innovat Ctr Quantum Matter, Beijing 100871, Peoples R China Peking Univ, Yangtze Delta Inst Optoelect, Nantong 226010, Jiangsu, Peoples R China |
Keywords | TRACE INEQUALITY TRANSFORMATION GRAPHITE MARTENSITE MECHANISM DIAMOND |
Issue Date | Feb-2024 |
Publisher | PHYSICAL REVIEW LETTERS |
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. |
URI | http://hdl.handle.net/20.500.11897/708490 |
ISSN | 0031-9007 |
DOI | 10.1103/PhysRevLett.132.086101 |
Indexed | SCI(E) |
Appears in Collections: | 物理学院 人工微结构和介观物理国家重点实验室 |