Related papers: Simulating complex crystal structures using the ph…
A method is described to model the magnetic field in the vicinity of constellations of multiple satellites using field and plasma current measurements. This quadratic model has the properties that the divergence is zero everywhere and…
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 processes of radiation defects formation and evolution have been simulated in cubic dielectric crystals by the computational method of cellular automata. If suppose that the defects concentration as a parameter, which characterizes a…
A method of building and investigation of the Fermi surfaces for three-dimensional crystals subjected to a uniform magnetic field is presented. The Hamiltonian of a charged particle in the crystal is treated in the framework of the…
Based on differential thermal analysis (DTA) and X-ray powder diffraction (XRD), a description of the system Nd$_2$O$_3$--Lu$_2$O$_3$--Sc$_2$O$_3$ was obtained by thermodynamic assessment. Four fields of primary crystallization could be…
Thermally-driven semi-crystalline polymer networks are capable to achieve both the one-way shape-memory effect and two-way shape-memory effect under stress and stress-free conditions, therefore representing an appealing class of polymers…
Phase correlations are an efficient way to extract astrophysical information that is largely independent from the power spectrum. We develop an estimator for the line correlation function (LCF) of projected fields, given by the correlation…
Since the landmark work of Lee and Yang, locating the zeros of the partition function in the complex magnetic-field plane has become a powerful method for studying phase transitions. Fisher later extended this approach to complex…
Efficiently generating energetically stable crystal structures has long been a challenge in material design, primarily due to the immense arrangement of atoms in a crystal lattice. To facilitate the discovery of stable material, we present…
A routine crystallography technique, crystal structure analysis, is rarely performed in computational condensed matter research. The lack of methods to identify and characterize crystal structures reliably in particle simulation data…
We consider a phase field crystal modeling approach for binary mixtures of interacting active and passive particles. The approach allows to describe generic properties for such systems within a continuum model. We validate the approach by…
Here we show how to produce a 3D density field with a given set of higher-order correlation functions. Our algorithm enables producing any desired two-point, three-point, and four-point functions, including odd-parity for the latter. We…
We observed a phase transition-like behavior that is marked by the onset of the realization of the connectivity between two sites on a two-dimensional cross-section of a three-dimensional percolation cluster. This was found using…
Pourbaix diagrams have long been an essential tool for determining the phase stability of solids and their associated ionic species under electrochemical conditions. In recent years, Pourbaix diagrams have been used for applications ranging…
Crystal Structure Prediction (CSP) is crucial in various scientific disciplines. While CSP can be addressed by employing currently-prevailing generative models (e.g. diffusion models), this task encounters unique challenges owing to the…
Efficient heuristics have predicted many functional materials such as high-temperature superconducting hydrides, while inorganic structural chemistry explains why and how the crystal structures are stabilized. Here we develop the paired…
Renewable energy sources are of great interest to combat global warming, yet promising sources like photovoltaic (PV) cells are not efficient and cheap enough to act as an alternative to traditional energy sources. Perovskite has high…
We study the phase behavior of hard spheres confined between two parallel hard plates using extensive computer simulations. We determine the full equilibrium phase diagram for arbitrary densities and plate separations from one to five…
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…
In this journal, we study the phase-field model of solidification for numerical simulation of dendritic crystal growth that occurs during the casting of metals and alloys based on the kobayashi [1] model. Qualitative relationships between…