Related papers: Crystal structure solution from experimentally det…
In the field of material design, traditional crystal structure prediction approaches require extensive structural sampling through computationally expensive energy minimization methods using either force fields or quantum mechanical…
We provide an assessment of the state of the art in various issues related to experimental measurements, phenomenological methods and theoretical results relevant for the determination of parton distribution functions (PDFs) and their…
During the last decade, automatic data analysis methods concerning different aspects of crystal analysis have been developed, e.g., unsupervised primitive unit cell extraction and automated crystal distortion and defects detection. However,…
We present a new phase field crystal model for structural transformations in multi-component alloys. The formalism builds upon the two-point correlation kernel developed in Greenwood et al. for describing structural transformations in pure…
We introduce a method for global optimization of the structure of atomic systems that uses additional atoms with fractional existence. The method allows for movement of atoms over long distances bypassing energy barriers encountered in the…
A plastic crack model for smectic A liquid crystals under longitudinal shear is suggested. The solution of screw dislocation in smectic A is the key in which the correct result is just obtained by overcoming a longstanding puzzle [19]. We…
The atomic pair distribution function (PDF) for nano-particles has to be corrected with a shape factor, also known as form factor, in order to take size and shape effects into consideration. For most anisotropic shapes an analytical…
Distributed algorithms for solving coupled semidefinite programs (SDPs) commonly require many iterations to converge. They also put high computational demand on the computational agents. In this paper we show that in case the coupled…
Crystal structure prediction (CSP), which aims to predict the three-dimensional atomic arrangement of a crystal from its composition, is central to materials discovery and mechanistic understanding. However, given the composition in a unit…
Successful scientific applications of large-scale molecular dynamics often rely on automated methods for identifying the local crystalline structure of condensed phases. Many existing methods for structural identification, such as Common…
A cell lists method based on doubly linked lists and with complexity O(N) is developed for particle deletion and insertion in reaction ensemble Monte Carlo simulation. Because the random move in Metropolis algorithm can be reduced to…
Crystallization of supersaturated liquids usually starts by heterogeneous nucleation. Mounting evidence shows that even homogeneous nucleation in simple liquids takes place in two steps; first a dense amorphous precursor forms, and the…
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the way. We tackle this challenge in the difficult case of the…
The probabilistic cellular automaton (PCA) method is highlighted for its relatively simple numerical algorithm and low computational cost in the simulation of microstructural evolution. In this method, probabilistic state change rules are…
Crystal structure search is a long-standing challenge in materials design. We present a dataset of more than 100,000 structural relaxations of potential battery anode materials from randomized structures using density functional theory…
Electron microscopy techniques are instrumental in the characterization of energy storage materials, with atomic resolution images providing the detailed structural features that are needed to understand their properties. Atomically…
The projected electrostatic potential of a thick crystal is reconstructed at atomic-resolution from experimental scanning transmission electron microscopy data recorded using a new generation fast- readout electron camera. This practical…
We investigate the recovery of structures from large-area, low dose exposures that distribute the dose over many identical copies of an object. The reconstruction is done via a maximum likelihood approach that does neither require to…
It has recently been shown that identical, isotropic particles can form complex crystals and quasicrystals. In order to understand the relation between the particle interaction and the structure, which it stabilizes, the phase behavior of a…
Poroelasticity is an example of coupled processes which are crucial for many applications including safety assessment of radioactive waste repositories. Numerical solution of poroelasticity problems discretized with finite volume -- virtual…