Related papers: Data-Assimilated Crystal Growth Simulation for Mul…
We present a novel framework exploiting the cascade of phase transitions occurring during a simulated annealing of the Expectation-Maximisation algorithm to cluster datasets with multi-scale structures. Using the weighted local covariance,…
Accurate determination of crystal structures is central to materials science, underpinning the understanding of composition-structure-property relationships and the discovery of new materials. Powder X-ray diffraction is a key technique in…
Deformation microstructure heterogeneities play a pivotal role during dislocation patterning and interface network restructuring. Thus, they affect indirectly how an alloy recrystallizes if at all. Given this relevance, it has become common…
We present and discuss the development of an unconditionally stable algorithm used to solve the evolution equations of the Phase Field Crystal (PFC) model. This algorithm allows for an arbitrarily large algorithmic time step. As the basis…
Dendritic crystal growth in a pure undercooled melt is simulated quantitatively in three dimensions using a phase-field approach. The full non-axisymmetric morphology of the steady-state dendrite tip and $\sigma^*$ are determined as a…
Calibrating and verifying crystal plasticity material models is a significant challenge, particularly for materials with a number of potential slip and twin systems. Here we use digital image correlation on coarse-grained $\alpha$-uranium…
This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…
In this work we employ data-driven homogenization approaches to predict the particular mechanical evolution of polycrystalline aggregates with tens of individual crystals. In these oligocrystals the differences in stress response due to…
The ultra-long relaxation time of glass transition makes it difficult to construct atomic models of amorphous materials by conventional methods. We propose a novel method for building such atomic models using data assimilation method by…
The pattern development of multiple cracks in extremely anisotropic solids such as bilayer or multilayer two-dimensional (2D) crystals contains rich physics, which, however, remains largely unexplored. We studied crack interaction across…
The paper describes an extension of the Liga algorithm for structure solution from atomic pair distribution function (PDF), to handle periodic crystal structures with multiple elements in the unit cell. The procedure is performed in 2…
Quantitative phase analysis is one of the major applications of X-ray powder diffraction. The essential principle of quantitative phase analysis is that the diffraction intensity of a component phase in a mixture is proportional to its…
By differential thermal analysis a concentration field suitable for the growth of Zr, Mg codoped strontium hexagallate crystals was observed that corresponds well with experimental results from Mateika and Laurien, J. Crystal Growth 52…
Analysis of XRD diffraction patterns is one of the keystones of materials science and materials research. With the advancement of data-driven methods for materials design, candidate materials can be quickly screened for the study of a…
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…
Colloidal fluids can exhibit complex phase behavior and determining phase diagrams via experiments or computer simulations can be laborious. We demonstrate that the dispersion relation $\omega(k)$, obtained from dynamical density functional…
We present the first-ever implementation and benchmark of periodic algebraic diagrammatic construction theory (ADC) for core-ionized states and X-ray photoelectron spectra (XPS) in crystalline materials. Using a triple-zeta Gaussian basis…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
In situ studies under severe plastic deformation at high pressures, employing rotational/shear diamond anvil cells (RDAC), have recently gained much interest in the high-pressure community owing to their potential applications in material…
We present an efficient parallel algorithm for statistical Molecular Dynamics simulations of ion tracks in solids. The method is based on the Rare Event Enhanced Domain following Molecular Dynamics (REED-MD) algorithm, which has been…