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Title: Formation criterion for binary metal diboride solid solutions established through combinatorial methods

Abstract

Establishing the formation criterion is urgent for accelerating the discovery and design of solid-solution materials with desirable properties. The previously reported formation criterion mainly focused on solid-solution alloys, while the formation criterion was rarely established in solid-solution ceramics. To solve this problem, herein, we take a class of solid-solution ceramics, namely binary metal diboride ((M xN 1-x)B 2) solid solutions, as a prototype. Through combinatorial methods including high-throughput molten salt syntheses and high-throughput first-principles calculations combined with the machine learning approach, the correlation between influential factors, including atomic size difference (δ), mixing enthalpy at 0 K and 0 Pa (ΔH$$0K\atop{mix}$$), doping condition (φ), and valence electron concentration (VEC), and the formation ability of (M xN 1-x)B 2 solid solutions was first studied systematically, and then their formation criterion was well established. The results showed that the influential degree of the aforementioned four factors on the formation ability of (M xN 1-x)B 2 solid solutions could be described as follows: δ > ΔH$$0K\atop{mix}$$ > φ > VEC. In addition, a newly proposed parameter, β, could well reflect the formation ability of (M xN 1-x)B 2 solid solutions: when β > 0, the single-phase (M xN 1-x)B 2 solid solutions could be successfully synthesized in our work and vice versa. This study may provide a theoretical guidance in the discovery and design of various solid-solution ceramics, such as the metal borides, carbides, nitrides, etc, with desirable properties.

Authors:
ORCiD logo [1];  [2];  [2];  [2];  [3]; ORCiD logo [2]
  1. South China Univ. of Technology (SCUT), Guangzhou (China); Ames Lab., Ames, IA (United States)
  2. South China Univ. of Technology (SCUT), Guangzhou (China)
  3. Ames Lab., Ames, IA (United States); Iowa State Univ., Ames, IA (United States)
Publication Date:
Research Org.:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1595767
Report Number(s):
IS-J-10141
Journal ID: ISSN 0002-7820
Grant/Contract Number:  
DE-AC02-07CH11358
Resource Type:
Accepted Manuscript
Journal Name:
Journal of the American Ceramic Society
Additional Journal Information:
Journal Name: Journal of the American Ceramic Society; Journal ID: ISSN 0002-7820
Publisher:
American Ceramic Society
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Wen, Tongqi, Ye, Beilin, Liu, Honghua, Ning, Shanshan, Wang, Cai‐Zhuang, and Chu, Yanhui. Formation criterion for binary metal diboride solid solutions established through combinatorial methods. United States: N. p., 2020. Web. doi:10.1111/jace.16983.
Wen, Tongqi, Ye, Beilin, Liu, Honghua, Ning, Shanshan, Wang, Cai‐Zhuang, & Chu, Yanhui. Formation criterion for binary metal diboride solid solutions established through combinatorial methods. United States. doi:10.1111/jace.16983.
Wen, Tongqi, Ye, Beilin, Liu, Honghua, Ning, Shanshan, Wang, Cai‐Zhuang, and Chu, Yanhui. Sun . "Formation criterion for binary metal diboride solid solutions established through combinatorial methods". United States. doi:10.1111/jace.16983.
@article{osti_1595767,
title = {Formation criterion for binary metal diboride solid solutions established through combinatorial methods},
author = {Wen, Tongqi and Ye, Beilin and Liu, Honghua and Ning, Shanshan and Wang, Cai‐Zhuang and Chu, Yanhui},
abstractNote = {Establishing the formation criterion is urgent for accelerating the discovery and design of solid-solution materials with desirable properties. The previously reported formation criterion mainly focused on solid-solution alloys, while the formation criterion was rarely established in solid-solution ceramics. To solve this problem, herein, we take a class of solid-solution ceramics, namely binary metal diboride ((MxN1-x)B2) solid solutions, as a prototype. Through combinatorial methods including high-throughput molten salt syntheses and high-throughput first-principles calculations combined with the machine learning approach, the correlation between influential factors, including atomic size difference (δ), mixing enthalpy at 0 K and 0 Pa (ΔH$0K\atop{mix}$), doping condition (φ), and valence electron concentration (VEC), and the formation ability of (MxN1-x)B2 solid solutions was first studied systematically, and then their formation criterion was well established. The results showed that the influential degree of the aforementioned four factors on the formation ability of (MxN1-x)B2 solid solutions could be described as follows: δ > ΔH$0K\atop{mix}$ > φ > VEC. In addition, a newly proposed parameter, β, could well reflect the formation ability of (MxN1-x)B2 solid solutions: when β > 0, the single-phase (MxN1-x)B2 solid solutions could be successfully synthesized in our work and vice versa. This study may provide a theoretical guidance in the discovery and design of various solid-solution ceramics, such as the metal borides, carbides, nitrides, etc, with desirable properties.},
doi = {10.1111/jace.16983},
journal = {Journal of the American Ceramic Society},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {1}
}

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