AtomSim: web-deployed atomistic dynamics simulator

AtomSim, a collection of interfaces for computational crystallography simulations, has been developed. It uses forcefield-based dynamics through physics engines such as the General Utility Lattice Program, and can be integrated into larger computational frameworks such as the Virtual Neutron Facility for processing its dynamics into scattering functions, dynamical functions etc. It is also available as a Google App Engine-hosted web-deployed interface. Examples of a quartz molecular dynamics run and a hafnium dioxide phonon calculation are presented

Automated computation of materials properties

Materials informatics offers a promising pathway towards rational materials design, replacing the current trial-and-error approach and accelerating the development of new functional materials. Through the use of sophisticated data analysis techniques, underlying property trends can be identified, facilitating the formulation of new design rules. Such methods require large sets of consistently generated, programmatically accessible materials data. Computational materials design frameworks using standardized parameter sets are the ideal tools for producing such data. This work reviews the state-of-the-art in computational materials design, with a focus on these automated $\textit{ab-initio}$ frameworks. Features such as structural prototyping and automated error correction that enable rapid generation of large datasets are discussed, and the way in which integrated workflows can simplify the calculation of complex properties, such as thermal conductivity and mechanical stability, is demonstrated. The organization of large datasets composed of $\textit{ab-initio}$ calculations, and the tools that render them programmatically accessible for use in statistical learning applications, are also described. Finally, recent advances in leveraging existing data to predict novel functional materials, such as entropy stabilized ceramics, bulk metallic glasses, thermoelectrics, superalloys, and magnets, are surveyed.Comment: 25 pages, 7 figures, chapter in a boo

Mapping Atomic Motions with Electrons: Toward the Quantum Limit to Imaging Chemistry

Recent advances in ultrafast electron and X-ray diffraction have pushed imaging of structural dynamics into the femtosecond time domain, that is, the fundamental time scale of atomic motion. New physics can be reached beyond the scope of traditional diffraction or reciprocal space imaging. By exploiting the high time resolution, it has been possible to directly observe the collapse of nearly innumerable possible nuclear motions to a few key reaction modes that direct chemistry. It is this reduction in dimensionality in the transition state region that makes chemistry a transferable concept, with the same class of reactions being applicable to synthetic strategies to nearly arbitrary levels of complexity. The ability to image the underlying key reaction modes has been achieved with resolution to relative changes in atomic positions to better than 0.01 Å, that is, comparable to thermal motions. We have effectively reached the fundamental space-time limit with respect to the reaction energetics and imaging the acting forces. In the process of ensemble measured structural changes, we have missed the quantum aspects of chemistry. This perspective reviews the current state of the art in imaging chemistry in action and poses the challenge to access quantum information on the dynamics. There is the possibility with the present ultrabright electron and X-ray sources, at least in principle, to do tomographic reconstruction of quantum states in the form of a Wigner function and density matrix for the vibrational, rotational, and electronic degrees of freedom. Accessing this quantum information constitutes the ultimate demand on the spatial and temporal resolution of reciprocal space imaging of chemistry. Given the much shorter wavelength and corresponding intrinsically higher spatial resolution of current electron sources over X-rays, this Perspective will focus on electrons to provide an overview of the challenge on both the theory and the experimental fronts to extract the quantum aspects of molecular dynamics

Studies of metamaterial structures

Imperial Users onl

Beyond developable: computational design and fabrication with auxetic materials

We present a computational method for interactive 3D design and rationalization of surfaces via auxetic materials, i.e., flat flexible material that can stretch uniformly up to a certain extent. A key motivation for studying such material is that one can approximate doubly-curved surfaces (such as the sphere) using only flat pieces, making it attractive for fabrication. We physically realize surfaces by introducing cuts into approximately inextensible material such as sheet metal, plastic, or leather. The cutting pattern is modeled as a regular triangular linkage that yields hexagonal openings of spatially-varying radius when stretched. In the same way that isometry is fundamental to modeling developable surfaces, we leverage conformal geometry to understand auxetic design. In particular, we compute a global conformal map with bounded scale factor to initialize an otherwise intractable non-linear optimization. We demonstrate that this global approach can handle non-trivial topology and non-local dependencies inherent in auxetic material. Design studies and physical prototypes are used to illustrate a wide range of possible applications

Moment tensor inversion of Explosive Long Period events recorded on Arenal Volcano, Costa Rica, constrained by synthetic tests

International audienceIn order to constrain the moment tensor solution of an explosive seismic event recorded on Arenal volcano, Costa Rica, we perform tests using synthetic data. These data are generated using a 3D model including the topography of the volcano and the best estimation of the velocity model available for Arenal. Solutions for (i) the moment tensor components, and (ii) the moment tensor plus single forces, are analyzed. When noisy data and mislocated sources are used in the inversion, spurious single forces are easily generated in the solution for the moment tensor components plus single forces. Forces also appear when the inversion is performed using an explosive event recorded on Arenal in 2005. Synthetic tests indicate that these forces might be spurious. However the mechanism is correctly retrieved by the inversion in both solutions. The ability to recover the explosive mechanism for the 2005 event combined with the interpretative aids from the synthetics tests will enable us to invert for the large variation in events observed on Arenal