Related papers: Accelerated Prediction of Surface Stability and Pa…
Thermodynamic theory is developed for the ferroelectric phase transition of an ultrathin film in equilibrium with a chemical environment that supplies ionic species to compensate its surface. Equations of state and free energy expressions…
Ionic crystals, such as solid electrolytes and complex oxides, are central to modern technologies for energy storage, sensing, actuation, and other functional applications. An important fundamental issue in the atomic and quantum-scale…
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…
Crystallization of the amorphous phases into metastable crystals plays a fundamental role in the formation of new matter, from geological to biological processes in nature to synthesis and development of new materials in the laboratory.…
Crystal Structure Prediction (CSP) aims to discover solid crystalline materials by optimizing periodic arrangements of atoms, ions or molecules. CSP takes weeks of supercomputer time because of slow energy minimizations for millions of…
Electrode morphology critically determines the stability and efficiency of lithium metal anodes, yet no predictive framework has explained how measurable parameters control deposition. Here we introduce the first theoretical model of…
Accurately determining the crystallographic structure of a material, organic or inorganic, is a critical primary step in material development and analysis. The most common practices involve analysis of diffraction patterns produced in…
Achieving stable lithium metal anodes requires control over the solid-electrolyte interphase (SEI) and desolvation kinetics. Here, we develop a unified theoretical framework integrating ion transport, desolvation, charge transfer, and SEI…
Using a correlation between local yielding and a multiaxial strength-to-stiffness parameter, the continuum-scale yield surface for a polyphase, polycrystalline solid is predicted. The predicted surface explicitly accounts for microstructure…
In the study of colloidal, biological and electrochemical systems, it is customary to treat surfaces, macromolecules and electrodes as homogeneously charged. This simplified approach is proven successful in most cases, but fails to describe…
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…
The Materials Project crystal structure database has been searched for materials possessing layered motifs in their crystal structures using a topology-scaling algorithm. The algorithm identifies and measures the sizes of bonded atomic…
Ionic crystals terminated at oppositely charged polar surfaces are inherently unstable and expected to undergo surface reconstructions to maintain electrostatic stability. Essentially, an electric field that arises between oppositely…
We develop a computational method for modeling electrostatic interactions of arbitrarily-shaped, polarizable objects on colloidal length scales, including colloids/nanoparticles, polymers, and surfactants, dispersed in explicit ion…
Quantum-mechanical simulations can offer atomic-level insights into chemical processes on surfaces. This understanding is crucial for the rational design of new solid catalysts as well as materials to store energy and mitigate greenhouse…
With ab initio codes that employ three-dimensional periodic boundary conditions, the slab-and-vacuum model has proven invaluable for the derivation of energetic, atomistic, and electronic properties of materials. Within this approach, polar…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
Soft materials, such as liquids, polymers, foams, gels, colloids, granular materials, and most soft biological materials, play an important role in our daily lives. From a mechanical viewpoint, soft materials can easily achieve large…
We present a new finite deformation, dynamic finite element model that incorporates surface tension to capture elastocapillary effects on the electromechanical deformation of dielectric elastomers. We demonstrate the significant effect that…
We present a fast and accurate method to calculate the electrostatic energy and forces of interacting particles with the boundary conditions appropriate to surfaces, i.e periodic in the two directions parallel to the surface and free in the…