Related papers: Bayesian Inference for Polycrystalline Materials
Periodically structured materials can sustain both optical and mechanical excitations which are tailored by the geometry. Here we analyze the properties of dispersively coupled planar photonic and phononic crystals: optomechanical crystals.…
We present a new variational model for computing the electronic first-order density matrix of a crystalline material in presence of a local defect. A natural way to obtain variational discretizations of this model is to expand the…
The displacement field in highly non uniformly strained crystals is obtained by addition of constraints to an iterative phase retrieval algorithm. These constraints include direct space density uniformity and also constraints to the sign…
Equilibrium polyethylene crystal structure, cohesive energy, and elastic constants are calculated by density-functional theory applied with a recently proposed density functional (vdW-DF) for general geometries [Phys. Rev. Lett. 92, 246401…
All materials are made from atoms arranged either in repeating (crystalline) or in random (amorphous) structures. Diffraction measurements probe average distances between atoms and/or planes of atoms. A transmission electron microscope in…
The physical and chemical characteristics of cathodes used in batteries are derived from the lithium-ion phosphate cathodes crystalline arrangement, which is pivotal to the overall battery performance. Therefore, the correct prediction of…
Machine learning (ML) models utilizing structure-based features provide an efficient means for accurate property predictions across diverse chemical spaces. However, obtaining equilibrium crystal structures typically requires expensive…
Univariate or multivariate ordinal responses are often assumed to arise from a latent continuous parametric distribution, with covariate effects which enter linearly. We introduce a Bayesian nonparametric modeling approach for univariate…
Reliable models of the thermodynamic properties of materials are critical for industrially relevant applications that require a good understanding of equilibrium phase diagrams, thermal and chemical transport, and microstructure evolution.…
The ability to selectively redirect specific wavelengths of light has attracted a lot attention for photonic crystal materials. Presently, there is a wealth of research relating to the fabrication and application of photonic crystal…
Using a version of density-functional theory which combines Onsager approximation and fundamental-measure theory for spatially nonuniform phases, we have studied the phase diagram of freely rotating hard rectangles and hard discorectangles.…
Discovering relationships between materials' microstructures and mechanical properties is a key goal of materials science. Here, we outline a strategy exploiting Bayesian optimization to efficiently search the multidimensional space of…
Crystal structures are indispensable across various domains, from batteries to solar cells, and extensive research has been dedicated to predicting their properties based on their atomic configurations. However, prevailing Crystal Structure…
We theoretically study the generation of orbital angular momentum(OAM) based on four-wave mixing (FWM) process in a diamond-type inhomogeneously broadened $^{85}$Rb atomic system. We use density matrix formalism at weak probe limit to…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
Machine learning methods are becoming increasingly important for the development of materials science. In spite of this, the use of image analysis in the development of these systems is still recent and underexplored, especially in…
The prediction of material structure from chemical composition has been a long-standing challenge in natural science. Although there have been various methodological developments and successes with computer simulations, the prediction of…
The polarization direction of an electromagnetic field changes and eventually reaches a steady state when propagating through a birefringent material with off axis absorption or gain. The steady state orientation direction depends on the…
Amorphous materials are integral part of todays technology, they commonly are performant and versatile in integration. Consequently, future applications increasingly aim to harvest the potential of the amorphous state. Establishing its…
Phase field crystal (PFC) models constitute central tools for a microscopic understanding of the dynamics of complex systems in soft matter physics. They have found widespread application in the modeling of the uniaxial orientational…