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Title: Thermodynamic limit for synthesis of metastable inorganic materials

Abstract

Realizing the growing number of possible or hypothesized metastable crystalline materials is extremely challenging. There is no rigorous metric to identify which compounds can or cannot be synthesized. We present a thermodynamic upper limit on the energy scale, above which the laboratory synthesis of a polymorph is highly unlikely. The limit is defined on the basis of the amorphous state, and we validate its utility by effectively classifying more than 700 polymorphs in 41 common inorganic material systems in the Materials Project for synthesizability. The amorphous limit is highly chemistry-dependent and is found to be in complete agreement with our knowledge of existing polymorphs in these 41 systems, whether made by the nature or in a laboratory. In conclusion, quantifying the limits of metastability for realizable compounds, the approach is expected to find major applications in materials discovery.

Authors:
ORCiD logo [1]; ORCiD logo [1]; ORCiD logo [2]; ORCiD logo [3]
  1. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area
  2. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Materials Sciences Division
  3. Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). Energy Technologies Area; Univ. of California, Berkeley, CA (United States). Dept. of Materials Science and Engineering
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
OSTI Identifier:
1460309
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Journal Article: Accepted Manuscript
Journal Name:
Science Advances
Additional Journal Information:
Journal Volume: 4; Journal Issue: 4; Journal ID: ISSN 2375-2548
Publisher:
AAAS
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Aykol, Muratahan, Dwaraknath, Shyam S., Sun, Wenhao, and Persson, Kristin A. Thermodynamic limit for synthesis of metastable inorganic materials. United States: N. p., 2018. Web. doi:10.1126/sciadv.aaq0148.
Aykol, Muratahan, Dwaraknath, Shyam S., Sun, Wenhao, & Persson, Kristin A. Thermodynamic limit for synthesis of metastable inorganic materials. United States. doi:10.1126/sciadv.aaq0148.
Aykol, Muratahan, Dwaraknath, Shyam S., Sun, Wenhao, and Persson, Kristin A. Sun . "Thermodynamic limit for synthesis of metastable inorganic materials". United States. doi:10.1126/sciadv.aaq0148. https://www.osti.gov/servlets/purl/1460309.
@article{osti_1460309,
title = {Thermodynamic limit for synthesis of metastable inorganic materials},
author = {Aykol, Muratahan and Dwaraknath, Shyam S. and Sun, Wenhao and Persson, Kristin A.},
abstractNote = {Realizing the growing number of possible or hypothesized metastable crystalline materials is extremely challenging. There is no rigorous metric to identify which compounds can or cannot be synthesized. We present a thermodynamic upper limit on the energy scale, above which the laboratory synthesis of a polymorph is highly unlikely. The limit is defined on the basis of the amorphous state, and we validate its utility by effectively classifying more than 700 polymorphs in 41 common inorganic material systems in the Materials Project for synthesizability. The amorphous limit is highly chemistry-dependent and is found to be in complete agreement with our knowledge of existing polymorphs in these 41 systems, whether made by the nature or in a laboratory. In conclusion, quantifying the limits of metastability for realizable compounds, the approach is expected to find major applications in materials discovery.},
doi = {10.1126/sciadv.aaq0148},
journal = {Science Advances},
number = 4,
volume = 4,
place = {United States},
year = {Sun Apr 01 00:00:00 EDT 2018},
month = {Sun Apr 01 00:00:00 EDT 2018}
}

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