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Thermodynamic limit for synthesis of metastable inorganic materials

机译:合成亚稳无机材料的热力学极限

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摘要

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. Quantifying the limits of metastability for realizable compounds, the approach is expected to find major applications in materials discovery.
机译:实现越来越多的可能的或假设的亚稳态晶体材料是极具挑战性的。没有严格的指标可以识别哪些化合物可以或不能合成。我们提出了能量规模的热力学上限,超过该上限,实验室合成多晶型的可能性很小。该限制是根据无定形状态定义的,我们通过对材料项目中41个常见无机材料系统中的700多种多晶型物进行有效分类以验证其有效性,从而验证了其实用性。无定形极限是高度化学依赖性的,并且发现与我们对这41种系统中现有多晶型物的知识完全吻合,无论是通过自然界还是在实验室中完成的。量化可实现化合物的亚稳定性极限,该方法有望在材料发现中找到主要应用。

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