Related papers: Crystal structure informed mesoscale deformation m…
The universal generalising approach for non-isothermal behaviour of different alloys has been provided together with the novel deformation modelling. Strong correlation between the model approach and experimental results is shown that…
First-principles calculations using the plane-wave pseudopotential method within the generalized gradient approximation method were performed to study the pressure dependence of the structural, elastic, electronic and optical properties for…
High-pressure research is a productive route to new structures and emergent properties. However, crucial high-pressure structural information remains highly fragmented across individual publications and heterogeneous computational…
The structure of the densest crystal packings is determined for a variety of concave shapes in 2D constructed by the overlap of two or three disks. The maximum contact number per particle pair is defined and proposed as a useful means of…
Polynomial machine learning potentials (MLPs) based on polynomial rotational invariants have been systematically developed for various systems and applied to efficiently predict crystal structures. In this study, we propose a robust…
We study material transport and permeation through a lamellar stack of multi-component lipid membranes by performing Monte Carlo simulations of a stacked two-dimensional Ising model in presence of permeants. In the model, permeants are…
Solid-solid collapse transition in open framework structures is ubiquitous in nature. The real difficulty in understanding detailed microscopic aspects of such transitions in molecular systems arises from the interplay between different…
The intermetallic compound Eu$_5$In$_2$Sb$_6$, an antiferromagnetic material with nonsymmorphic crystalline structure, is investigated by magnetic, electronic transport and specific heat measurements. Being a Zintl phase, insulating…
Five compounds were investigated for magnetic character and superconductivity, all with non-magnetic nickel and band structures containing flat bands and steep bands. The syntheses and crystal structures, refined by powder X-ray…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
We investigate the crystallization of crosslinked and entangled polymers under external deformation using a coarse-grained poly(vinyl alcohol) (CG-PVA) model and molecular dynamics simulations. Following uniaxial deformation, the systems…
Three dimensional topological insulator crystals consist of an insulating bulk enclosed by metallic surfaces, and detailed theoretical predictions about the surface state band topology and spin texture are available. While several…
The recent discovery of topological insulators has revived interest in the topological properties of insulating band structures. In this work, we extend the topological classification of insulating band structures to include certain point…
We study the two-step spin crossover in a double-layered elastic model based on transition metal complexes each taking high spin (HS) and low spin (LS) states. Here, only the simplest elastic interactions between adjacent molecules are…
Hot molecular cores (HMCs) are intermediate stages of high-mass star formation and are also known for their rich emission line spectra at (sub-)mm wavebands. The observed spectral feature of HMCs such as total number of emission lines and…
We investigate the structure and mobility of dislocations in hcp 4He crystals. In addition to fully characterizing the five elastic constants of this system, we obtain direct insight into dislocation core structures on the basal plane,…
A novel, to the best of our knowledge, ultralow-temperature luminescence thermometry strategy is proposed, based on a measurement of relative intensities of hyperfine components in the spectra of Ho$^{3+}$ ions doped into a crystal. A…
Conventional crystalline alloys usually possess a low atomic size difference in order to stabilize its crystalline structure. However, in this article, we report a single phase chemically complex alloy which possesses a large atomic size…
Several different methods are regularly used to infer the properties of the neutral interstellar medium (ISM) using atomic hydrogen (H I) 21cm absorption and emission spectra. In this work, we study various techniques used for inferring ISM…
It is experimentally observed that adsorbate atoms and vacancies on (111) surfaces of fcc metals cluster into islands which are approximately hexagonal, but which on closer inspection turn out to have equilibrium facets which alternate in…