相关论文: Data-Mining Element Charges in Inorganic Materials
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…
A dataset of 35,608 materials with their topological properties is constructed by combining the density functional theory (DFT) results of Materiae and the Topological Materials Database. Thanks to this, machine-learning approaches are…
The use of inorganic crystals technology has been widely date. Since quartz crystals for watches in the nineteenth century, and common way radio in the early twentieth century, to computer chips with new semiconductor materials. Chemical…
The fragmentation of thermalized sources is studied using a version of the Statistical Multifragmentation Model which employs state densities that take the pairing gap in the nuclear levels into account. Attention is focused on the…
The candidate magnetoelectric Pb3Mn7O15 has a structure consisting of 1/3 filled Kagome layers linked by ribbons of edge-sharing octahedra in the stacking direction. Previous reports have indicated a complex hexagonal-orthorhombic…
Oxide heterostructures are a new class of materials by design, that open the possibility for engineering challenging electronic properties, in particular correlation effects beyond an effective single-particle description. This short review…
The combinatorial approach to all oxide material and device research is based on the synthesis of hundreds of related materials in a single experiment. This approach requires the development of new tools to rapidly characterize these…
Developing new metal hydrides is a critical step toward efficient hydrogen storage in carbon-neutral energy systems. However, existing materials databases, such as the Materials Project, contain a limited number of well-characterized…
The properties of dielectric and piezoelectric oxides are determined by their processing history, crystal structure, chemical composition, microstructure, dopants (or defect) distribution, and defect kinetics. These materials are essential…
We demonstrate a machine learning approach designed to extract hidden chemistry/physics to facilitate new materials discovery. In particular, we propose a novel method for learning latent knowledge from material structure data in which…
This research demonstrates that Ising machines can effectively solve optimal elemental configuration searches in crystals, with Au-Cu alloys serving as an example. The energy function is derived using the cluster expansion method in the…
Variations with oxygen concentration of titanium lattice parameters are obtained by means of ab initio calculations, considering the impact of oxygen ordering. The quasiharmonic approximation is used to take into account the thermal…
Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials from randomized structures using density functional theory…
Deep learning still struggles with certain kinds of scientific data. Notably, pretraining data may not provide coverage of relevant distribution shifts (e.g., shifts induced via the use of different measurement instruments). We consider…
Crystal structure prediction is a long-standing challenge in materials science, with most data-driven methods developed for inorganic systems. This leaves an important gap for organic crystals, which are central to pharmaceuticals,…
We show how to construct physical, minimal energy states for systems of static and moving charges. These states are manifestly gauge invariant. For charge-anticharge systems we also construct states in which the gauge fields are restricted…
Large databases that can be used in the search for new materials with specific properties remain an elusive goal in materials science. The search problem is complicated by the fact that the optimal material for a given application is…
General properties of the transport of charge carriers (electrons and holes) in disordered organic materials are discussed. It was demonstrated that the dominant part of the total energetic disorder in organic material is usually provided…
Triboelectric charging of granular materials against container walls is a critical yet poorly understood phenomenon affecting many industrial powder handling processes. Charge accumulation can cause material flow disruptions, adhesion…
Designing optimal formulations is a major challenge in developing electrolytes for the next generation of rechargeable batteries due to the vast combinatorial design space and complex interplay between multiple constituents. Machine…