Related papers: Data-Assimilated Crystal Growth Simulation for Mul…
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 report on a new algorithm for detection of crystallographic information in 3D, as retained in Atom Probe Tomography (APT), with improved robustness and signal detection performance. The algorithm is underpinned by 1D distribution…
In silico design and optimization of new materials primarily relies on high-accuracy atomic simulators that perform density functional theory (DFT) calculations. While recent works showcase the strong potential of machine learning to…
Novel materials drive advancements in fields ranging from energy storage to electronics, with crystal structure characterization forming a crucial yet challenging step in materials discovery. In this work, we introduce \emph{deCIFer}, an…
Accurately predicting experimentally realizable 3D molecular crystal structures from their 2D chemical graphs is a long-standing open challenge in computational chemistry called crystal structure prediction (CSP). Efficiently solving this…
Discovering new materials is a challenging task in materials science crucial to the progress of human society. Conventional approaches based on experiments and simulations are labor-intensive or costly with success heavily depending on…
In this work, experimental and data analysis procedures were developed and applied for studying amino acid crystals by means of X-ray phase measurements. It clearly demonstrated the sensitivity of invariant triplet phases to electronic…
Unconditional crystal structure generation with diffusion models faces challenges in identifying symmetric crystals as the unit cell size increases. We present the Crystal Host-Guided Generation (CHGGen) framework to address this challenge…
We present results of a coherent x-ray diffractive imaging experiment performed on a single colloidal crystal grain. The full three-dimensional (3D) reciprocal space map measured by an azimuthal rotational scan contained several orders of…
A lattice-Boltzmann (LB) scheme, based on the Bhatnagar-Gross-Krook (BGK) collision rules is developed for a phase-field model of alloy solidification in order to simulate the growth of dendrites. The solidification of a binary alloy is…
Atomic structure analysis of crystalline materials is a paramount endeavor in both chemical and material sciences. This sophisticated technique necessitates not only a solid foundation in crystallography but also a profound comprehension of…
Dark-Field X-ray Microscopy (DFXM) is a diffraction-based synchrotron imaging techique capable of imaging defects in the bulk of extended crystalline samples. We present numerical simulations of image-formation in such a microscope using…
Amorphous, glass, and glass-ceramic materials practically always include a significant number (more than eight) of crystalline phases, with the contents of the latter ranging from a few wt.% to several hundredths or tenths of wt.%. The…
Vision-based scientific foundation models hold significant promise for advancing scientific discovery and innovation. This potential stems from their ability to aggregate images from diverse sources such as varying physical groundings or…
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…
We consider several patchy particle models that have been proposed in literature and we investigate their candidate crystal structures in a systematic way. We compare two different algorithms for predicting crystal structures: (i) an…
We present an original approach for predicting the static recrystallization texture development during annealing of deformed crystalline materials. The microstructure is considered as a population of subgrains and grains whose sizes and…
Determining the atomic-level structure of crystalline solids is critically important across a wide array of scientific disciplines. The challenges associated with obtaining samples suitable for single-crystal diffraction, coupled with the…
Existing deep embedding clustering works only consider the deepest layer to learn a feature embedding and thus fail to well utilize the available discriminative information from cluster assignments, resulting performance limitation. To this…
Rapid solidification experiments on thin film aluminum samples reveal the presence of lattice orientation gradients within crystallizing grains. To study this phenomenon, a single-component phase-field crystal (PFC) model that captures the…