Lotfi Sogol, Brgoch Jakoah
Department of Chemistry, University of Houston, Houston, Texas, 77204, USA.
Texas Center for Superconductivity, Houston, 77204, Texas, USA.
Chemistry. 2020 Jul 17;26(40):8689-8697. doi: 10.1002/chem.202000742. Epub 2020 May 26.
Intermetallics adopt an array of crystal structures, boast diverse chemical compositions, and possess exotic physical properties that have led to a wide range of applications from the biomedical to aerospace industries. Despite a long history of intermetallic synthesis and crystal structure analysis, identifying new intermetallic phases has remained challenging due to the prolonged nature of experimental phase space searching or the need for fortuitous discovery. In this Minireview, new approaches that build on the traditional methods for materials synthesis and characterization are discussed with a specific focus on realizing novel intermetallics. Indeed, advances in the computational modeling of solids using density functional theory in combination with structure prediction algorithms have led to new high-pressure phases, functional intermetallics, and aided experimental efforts. Furthermore, the advent of data-centered methodologies has provided new opportunities to rapidly predict crystal structures, physical properties, and the existence of unknown compounds. Describing the research results for each of these examples in depth while also highlighting the numerous opportunities to merge traditional intermetallic synthesis and characterization with computation and informatics provides insight that is essential to advance the discovery of metal-rich solids.
金属间化合物具有一系列晶体结构，拥有多样的化学成分，并具备奇异的物理性质，这使得它们在从生物医学到航空航天等广泛的行业中都有应用。尽管金属间化合物的合成和晶体结构分析有着悠久的历史，但由于实验相空间搜索过程漫长，或者需要偶然发现，识别新的金属间化合物相仍然具有挑战性。在这篇综述中，我们将讨论基于传统材料合成和表征方法的新方法，特别关注如何实现新型金属间化合物。事实上，结合密度泛函理论和结构预测算法的固体计算模拟的进展，已经产生了新的高压相、功能性金属间化合物，并辅助了实验工作。此外，以数据为中心的方法的出现，为快速预测晶体结构、物理性质以及未知化合物的存在提供了新的机会。深入描述这些例子中的每一个研究结果，同时突出将传统金属间化合物合成与表征与计算和信息学相结合的众多机会，将为推进富金属固体的发现提供至关重要的见解。
