Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis
Abstract
To extend materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of transformation kinetics to lower energy structures is essential. Herein we focus on diffusionless polymorphic transformations and investigate routes to assess their kinetics using solely crystallographic arguments. As part of this investigation we developed a general algorithm to map crystal structures onto each other, and ascertain the low-energy (fast-kinetics) transformation pathways between them. Pathways with minimal dissociation of chemical bonds, along which the number of bonds (in ionic systems the first-shell coordination) does not decrease below that in the end structures, are shown to always be the fast-kinetics pathways. These findings enable the rapid assessment of the kinetics of polymorphic transformation and the identification of long-lived metastable structures. In conclusion, the utility is demonstrated on a number of transformations including those between high-pressure SnO2 phases, which lack a detailed atomic-level understanding.
- Authors:
-
- Colorado School of Mines, Golden, CO (United States); National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Univ. of Colorado, Boulder, CO (United States)
- Colorado School of Mines, Golden, CO (United States)
- National Renewable Energy Lab. (NREL), Golden, CO (United States); Univ. of Colorado, Boulder, CO (United States)
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Publication Date:
- Research Org.:
- Energy Frontier Research Centers (EFRC) (United States). Center for Next Generation of Materials by Design: Incorporating Metastability (CNGMD); National Renewable Energy Laboratory (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES)
- OSTI Identifier:
- 1462337
- Alternate Identifier(s):
- OSTI ID: 1429571
- Report Number(s):
- NREL/JA-5K00-72058
Journal ID: ISSN 2475-9953; PRMHAR; TRN: US1902143
- Grant/Contract Number:
- AC36-08GO28308
- Resource Type:
- Accepted Manuscript
- Journal Name:
- Physical Review Materials
- Additional Journal Information:
- Journal Volume: 2; Journal Issue: 3; Journal ID: ISSN 2475-9953
- Publisher:
- American Physical Society (APS)
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; phase transitions; specific phase transitions; solid-solid transformations
Citation Formats
Stevanović, Vladan, Trottier, Ryan, Musgrave, Charles, Therrien, Félix, Holder, Aaron, and Graf, Peter. Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis. United States: N. p., 2018.
Web. doi:10.1103/PhysRevMaterials.2.033802.
Stevanović, Vladan, Trottier, Ryan, Musgrave, Charles, Therrien, Félix, Holder, Aaron, & Graf, Peter. Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis. United States. https://doi.org/10.1103/PhysRevMaterials.2.033802
Stevanović, Vladan, Trottier, Ryan, Musgrave, Charles, Therrien, Félix, Holder, Aaron, and Graf, Peter. Mon .
"Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis". United States. https://doi.org/10.1103/PhysRevMaterials.2.033802. https://www.osti.gov/servlets/purl/1462337.
@article{osti_1462337,
title = {Predicting kinetics of polymorphic transformations from structure mapping and coordination analysis},
author = {Stevanović, Vladan and Trottier, Ryan and Musgrave, Charles and Therrien, Félix and Holder, Aaron and Graf, Peter},
abstractNote = {To extend materials design and discovery into the space of metastable polymorphs, rapid and reliable assessment of transformation kinetics to lower energy structures is essential. Herein we focus on diffusionless polymorphic transformations and investigate routes to assess their kinetics using solely crystallographic arguments. As part of this investigation we developed a general algorithm to map crystal structures onto each other, and ascertain the low-energy (fast-kinetics) transformation pathways between them. Pathways with minimal dissociation of chemical bonds, along which the number of bonds (in ionic systems the first-shell coordination) does not decrease below that in the end structures, are shown to always be the fast-kinetics pathways. These findings enable the rapid assessment of the kinetics of polymorphic transformation and the identification of long-lived metastable structures. In conclusion, the utility is demonstrated on a number of transformations including those between high-pressure SnO2 phases, which lack a detailed atomic-level understanding.},
doi = {10.1103/PhysRevMaterials.2.033802},
journal = {Physical Review Materials},
number = 3,
volume = 2,
place = {United States},
year = {Mon Mar 26 00:00:00 EDT 2018},
month = {Mon Mar 26 00:00:00 EDT 2018}
}
Web of Science
Figures / Tables:
![FIG. 1.](/biblio/1462337/image/000/680/0006801/2/t0047095.png)
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