相关论文: Selectivity in yttrium manganese oxide synthesis v…

Synthesis remains a challenge for advancing materials science. A key focus of this challenge is how to enable selective synthesis, particularly as it pertains to metastable materials. This perspective addresses the question: how can…

Metastable polymorphs often result from the interplay between thermodynamics and kinetics. Despite advances in predictive synthesis for solution-based techniques, there remains a lack of methods to design solid-state reactions targeting…

Synthesis is a major challenge in the discovery of new inorganic materials. Currently, there is limited theoretical guidance for identifying optimal solid-state synthesis procedures. We introduce two selectivity metrics, primary and…

Predictive materials synthesis is the primary bottleneck in realizing new functional and quantum materials. Strategies for synthesis of promising materials are currently identified by time-consuming trial and error approaches and there are…

Chemical selectivity is a phenomenon displayed by potential energy surfaces (PES) that is relevant for many organic chemical reactions whose PES feature a valley-ridge inflection point (VRI) in the region between two sequential index-1…

We propose an efficient computational methodology for predicting the synthesizability of high entropy oxides (HEOs) in a large space of possible candidate compounds. HEOs are a growing field with an enormous potential chemical composition…

To aid in the automation of inorganic materials synthesis, we introduce an algorithm (ARROWS3) that guides the selection of precursors used in solid-state reactions. Given a target phase, ARROWS3 iteratively proposes experiments and learns…

We use inverse methods of statistical mechanics to explore trade-offs associated with designing interactions to stabilize self-assembled structures against changes in density or temperature. Specifically, we find isotropic,convex-repulsive…

Reaction mechanism search tools have demonstrated the ability to provide insights into likely products and rate-limiting steps of reacting systems. However, reactions involving several concerted bond changes - as can be found in many key…

Recent computational studies have predicted many new ternary nitrides, revealing synthetic opportunities in this underexplored phase space. However, synthesizing new ternary nitrides is difficult, in part because intermediate and product…

Controlled synthesis of metastable materials away from equilibrium is of interest in materials chemistry. Thin film deposition methods with rapid condensation of vapor precursors can readily synthesize metastable phases, but often struggle…

Establishing viable solid-state synthesis pathways for novel inorganic materials remains a major challenge in materials science. Previous pathway design methods using pair-wise reaction approaches have navigated the thermodynamic landscape…

Computational materials discovery relies on the generation of plausible crystal structures. The plausibility is typically judged through density functional theory methods which, while typically accurate at zero Kelvin, often favor…

Machine learning interatomic potentials have revolutionized complex materials design by enabling rapid exploration of material configurational spaces via crystal structure prediction with ab initio accuracy. However, critical challenges…

Accurate prediction of radiation damage in YBa$_2$Cu$3$O${7-\delta}$ (YBCO) is essential for assessing the performance of high-temperature superconducting (HTS) tapes in compact fusion reactors. Existing empirical interatomic potentials…

Disentangling the mechanistic details of a chemical reaction pathway is a hard problem that often requires a considerable amount of chemical intuition and a component of luck. Experiments struggle in observing short-life metastable…

Data-driven methodologies hold the promise of revolutionizing inorganic materials discovery, but they often face challenges due to discrepancies between theoretical predictions and experimental validation. In this work, we present an…

The synthesis of the high-$T_c$ superhydride CaH$_6$ has stimulated significant interest in understanding synthesis pathways for metastable hydrides. However, the microscopic mechanisms governing such hydrogenation reactions remain poorly…

Unique catalytic potential of metal surfaces has encouraged a great number of basic and applied studies. The manuscript highlights the general regularities in a field on the grounds of strong interrelation between catalytic, kinetic and…

Efficient synthesis recipes are needed both to streamline the manufacturing of complex materials and to accelerate the realization of theoretically predicted materials. Oftentimes the solid-state synthesis of multicomponent oxides is…