期刊
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
卷 103, 期 5, 页码 3338-3348出版社
WILEY
DOI: 10.1111/jace.16983
关键词
first-principles calculations; high-throughput methods; machine learning; metal diborides; solid-solution ceramics
资金
- National Key Research and Development Program of China [2017YFB0703200]
- National Natural Science Foundation of China [51802100, 51972116]
- Young Elite Scientists Sponsorship Program by CAST [2017QNRC001]
- Iowa State University [DE-AC02-07CH11358]
- National Energy Research Scientific Computing Center (NERSC)
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)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 (delta), mixing enthalpy at 0 K and 0 Pa (Delta Hmix0K), doping condition (phi), and valence electron concentration (VEC), and the formation ability of (MxN1-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 (MxN1-x)B-2 solid solutions could be described as follows: delta > Delta Hmix0K> phi > VEC. In addition, a newly proposed parameter, beta, could well reflect the formation ability of (MxN1-x)B-2 solid solutions: when beta > 0, the single-phase (MxN1-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.
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