相关论文: Conditional Generative Modeling for Amorphous Mult…
Traditional materials discovery approaches - relying primarily on laborious experiments - have controlled the pace of technology. Instead, computational approaches offer an accelerated path: high-throughput exploration and characterization…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Amorphous materials driven away from equilibrium display a diverse repertoire of complex, history-dependent behaviors. One striking feature is a failure to return to equilibrium after an abrupt change in otherwise static external…
Complexions are phase-like interfacial features that can influence a wide variety of properties, but the ability to predict which material systems can sustain these features remains limited. Amorphous complexions are of particular interest…
A fundamental objective of materials modeling is identifying atomic structures that align with experimental observables. Conventional approaches for disordered materials involve sampling from thermodynamic ensembles and hoping for an…
Amorphous solids lack long-range order. Therefore identifying structural defects -- akin to dislocations in crystalline solids -- that carry plastic flow in these systems remains a daunting challenge. By comparing many different structural…
For a very long time, computational approaches to the design of new materials have relied on an iterative process of finding a candidate material and modeling its properties. AI has played a crucial role in this regard, helping to…
Machine learning (ML) has seen promising developments in materials science, yet its efficacy largely depends on detailed crystal structural data, which are often complex and hard to obtain, limiting their applicability in real-world…
A geometrically nonlinear continuum mechanical theory is formulated for deformation and failure behaviors of amorphous polymers. The model seeks to capture material response over a range of loading rates, temperatures, and stress states…
Given (small amounts of) time-series' data from a high-dimensional, fine-grained, multiscale dynamical system, we propose a generative framework for learning an effective, lower-dimensional, coarse-grained dynamical model that is predictive…
Many geologic materials have a composite structure, in which macroscopic mechanical behavior is determined by the properties, shape, and heterogeneous distribution of individual constituents. In particular, sedimentary rocks commonly…
The development of accurate constitutive models for materials that undergo path-dependent processes continues to be a complex challenge in computational solid mechanics. Challenges arise both in considering the appropriate model assumptions…
Metal-organic frameworks show both fundamental interest and great promise for applications in adsorption-based technologies, such as the separation and storage of gases. The flexibility and complexity of the molecular scaffold poses a…
AMORPH utilizes a new Bayesian statistical approach to interpreting X-ray diffraction results of samples with both crystalline and amorphous components. AMORPH fits X-ray diffraction patterns with a mixture of narrow and wide components,…
Metal-organic frameworks (MOFs) are highly interesting and tunable materials. By incorporating spatial defects into their atomic structure, MOFs can be finetuned to exhibit precise chemical functionalities, extending their applicability in…
Amorphous phosphorus (a-P) has long attracted interest because of its complex atomic structure, and more recently as an anode material for batteries. However, accurately describing and understanding a-P at the atomistic level remains a…
Crystalline materials can form different structural arrangements (i.e. polymorphs) with the same chemical composition, exhibiting distinct physical properties depending on how they were synthesized or the conditions under which they…
The functionality of catalysts, enzymes, and supramolecular assemblies emerges not from individual molecules alone, but from the subtle interplay between multiple components arranged in complex systems. Designing such systems is a grand…
The design of crystal materials plays a critical role in areas such as new energy development, biomedical engineering, and semiconductors. Recent advances in data-driven methods have enabled the generation of diverse crystal structures.…
Disordered (amorphous) materials, such as glasses, are emerging as promising candidates for applications within energy storage, nonlinear optics, and catalysis. Their lack of long-range order and complex short- and medium-range orderings,…