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Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
In this study, we present a novel approach along with the needed computational strategies for efficient and scalable feature engineering of the crystal structure in compounds of different chemical compositions. This approach utilizes a…
It has been shown that oxide ceramics containing multiple transition and/or rare-earth elements in equimolar ratios have a strong tendency to crystallize in simple single phase structures, stabilized by the high configurational entropy. In…
Solid state material at high pressure is prevalent throughout the Universe, and an understanding of the structure of matter under such extreme conditions, gleaned from x-ray diffraction, has been pursued for the best part of a century. The…
Crystal structure prediction is a fundamental problem in materials science. We present CrystalFormer-CSP, an efficient framework that unifies data-driven heuristic and physics-driven optimization approaches to predict stable crystal…
Stellar atmospheric element abundance ratios of stars retain information about their birth conditions, helping elucidate their origin and nature. In this letter, we analyse and contrast the hydrostatic and explosive $\alpha$-element…
High-throughput computational materials searches generate large databases of locally-stable structures. Conventionally, the needle-in-a-haystack search for the few experimentally-synthesizable compounds is performed using a convex hull…
High-entropy materials (HEMs) have recently emerged as a significant category of materials, offering highly tunable properties. However, the scarcity of HEM data in existing density functional theory (DFT) databases, primarily due to…
We demonstrate a machine learning-based approach which predicts the properties of crystal structures following relaxation based on the unrelaxed structure. Use of crystal graph singular values reduces the number of features required to…
We describe the atomic database of the XSTAR spectral modeling code, summarizing the systematic upgrades carried out in the past twenty years to enable the modeling of K lines from chemical elements with atomic number $Z\leq 30$ and recent…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
Multi-technique high resolution X-ray mapping enhanced by the recent advent of 4th generation synchrotron facilities can produce colossal datasets, challenging traditional analysis methods. Such difficulty is clearly materialized when…
We discuss the theoretical modelling of x-ray photoelectron diffraction (XPD) with hard x-ray excitation at up to 20 keV, using the dynamical theory of electron diffraction to illustrate the characteristic aspects of diffraction patterns…
High-entropy alloys are characterized by high configurational entropy. Since the discovery of high-entropy alloys (HEA) in 2004, entropy engineering has provided a promising direction for exploiting composition, lattice disorder, band…
Crystal structure determines properties of materials. With the crystal structure of a chemical substance, many physical and chemical properties can be predicted by first-principles calculations or machine learning models. Since it is…
Crystal plasticity theory is often employed to predict the mesoscopic states of polycrystalline metals, and is well-known to be costly to simulate. Using a neural network with convolutional layers encoding correlations in time and space, we…
The large amount of powder diffraction data for which the corresponding crystal structures have not yet been identified suggests the existence of numerous undiscovered, physically relevant crystal structure prototypes. In this paper, we…
Current research on three-dimensional metamaterial has largely focused on conventional strut, plate, and shell-based lattice designs. Although these designs offer several advantages, they possess inherent limitations that can restrict their…
We demonstrate a data mining approach to discover and develop new organic nonlinear optical crystals that produce intense pulses of terahertz radiation. We mine the Cambridge Structural Database for non-centrosymmetric materials and use…
Electrides are characterized by electron density highly localized in interstitial sites, which do not coincide with the interatomic contacts. The rigorous quantum mechanical definition of electrides is based upon topological criteria…