Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures
Abstract
Electronic structure theory has recently been used to propose hypothetical compounds in presumed crystal structures, seeking new useful functional materials. In some cases, such hypothetical materials are metastable, albeit with technologically useful long lifetimes. Yet, in other cases, suggested hypothetical compounds may be significantly higher in energy than their lowest-energy crystal structures or competing phases, making their synthesis and eventual device-stability questionable. By way of example, the focus here is on the family of 1:1:1 compounds ABX called 'filled tetrahedral structure' (sometimes called Half-Heusler) in the four groups with octet electron count: I-I-VI (e.g., CuAgSe), I-II-V (e.g., AgMgAs), I-III-IV (e.g., LiAlSi), and II-II-IV (e.g., CaZnSn). First-principles thermodynamics is used to sort the lowest-energy structure and the thermodynamic stability of the 488 unreported hypothetical ABX compounds, many of which were previously proposed to be useful technologically. It is found that as many as 235 of the 488 are unstable with respect to decomposition (hence, are unlikely to be viable technologically), whereas other 235 of the unreported compounds are predicted to be thermodynamically stable (hence, potentially interesting new materials). 18 additional materials are too close to determine. The electronic structures of these predicted stable compounds are evaluated, seeking potential new material functionalities.
- Authors:
- Publication Date:
- Research Org.:
- National Renewable Energy Lab. (NREL), Golden, CO (United States)
- Sponsoring Org.:
- USDOE Office of Science, Basic Energy Sciences, Energy Frontier Research Centers and National Energy Research Scientific Computing Center; USDOE Office of Energy Efficiency and Renewable Energy (EERE)
- OSTI Identifier:
- 1043741
- Report Number(s):
- NREL/JA-5900-54159
Journal ID: ISSN 1616-301X; TRN: US201213%%428
- DOE Contract Number:
- AC36-08GO28308
- Resource Type:
- Journal Article
- Journal Name:
- Advanced Functional Materials
- Additional Journal Information:
- Journal Volume: 22; Journal Issue: 7; Journal ID: ISSN 1616-301X
- Country of Publication:
- United States
- Language:
- English
- Subject:
- 36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CRYSTAL STRUCTURE; ELECTRONIC STRUCTURE; ELECTRONS; FORECASTING; FUNCTIONALS; SORTING; STABILITY; SYNTHESIS; THERMODYNAMICS; hypothetical compounds; filled tetrahedral structure; Half-Heusler
Citation Formats
Zhang, Xiuwen, Yu, Liping, Zakutayev, Andriy, and Zunger, Alex. Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures. United States: N. p., 2012.
Web. doi:10.1002/adfm.201102546.
Zhang, Xiuwen, Yu, Liping, Zakutayev, Andriy, & Zunger, Alex. Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures. United States. https://doi.org/10.1002/adfm.201102546
Zhang, Xiuwen, Yu, Liping, Zakutayev, Andriy, and Zunger, Alex. Tue .
"Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures". United States. https://doi.org/10.1002/adfm.201102546.
@article{osti_1043741,
title = {Sorting Stable versus Unstable Hypothetical Compounds: The Case of Multi-Functional ABX Half-Heusler Filled Tetrahedral Structures},
author = {Zhang, Xiuwen and Yu, Liping and Zakutayev, Andriy and Zunger, Alex},
abstractNote = {Electronic structure theory has recently been used to propose hypothetical compounds in presumed crystal structures, seeking new useful functional materials. In some cases, such hypothetical materials are metastable, albeit with technologically useful long lifetimes. Yet, in other cases, suggested hypothetical compounds may be significantly higher in energy than their lowest-energy crystal structures or competing phases, making their synthesis and eventual device-stability questionable. By way of example, the focus here is on the family of 1:1:1 compounds ABX called 'filled tetrahedral structure' (sometimes called Half-Heusler) in the four groups with octet electron count: I-I-VI (e.g., CuAgSe), I-II-V (e.g., AgMgAs), I-III-IV (e.g., LiAlSi), and II-II-IV (e.g., CaZnSn). First-principles thermodynamics is used to sort the lowest-energy structure and the thermodynamic stability of the 488 unreported hypothetical ABX compounds, many of which were previously proposed to be useful technologically. It is found that as many as 235 of the 488 are unstable with respect to decomposition (hence, are unlikely to be viable technologically), whereas other 235 of the unreported compounds are predicted to be thermodynamically stable (hence, potentially interesting new materials). 18 additional materials are too close to determine. The electronic structures of these predicted stable compounds are evaluated, seeking potential new material functionalities.},
doi = {10.1002/adfm.201102546},
url = {https://www.osti.gov/biblio/1043741},
journal = {Advanced Functional Materials},
issn = {1616-301X},
number = 7,
volume = 22,
place = {United States},
year = {2012},
month = {4}
}
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