Formation criterion for binary metal diboride solid solutions established through combinatorial methods
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Ames National Laboratory is a government-owned, contractor-operated national laboratory of the U.S. Department of Energy (DOE), operated by and located on the campus of Iowa State University in Ames, Iowa.
For more than 70 years, the Ames National Laboratory has successfully partnered with Iowa State University, and is unique among the 17 DOE laboratories in that it is physically located on the campus of a major research university. Many of the scientists and administrators at the Laboratory also hold faculty positions at the University and the Laboratory has access to both undergraduate and graduate student talent.
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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 ((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.