Related papers: Stoichiometry Dependent Properties of Cerium Hydri…
The lattice technique of studying the strong interaction of matter is used to obtain predictions of the hadronic spectrum. These simulations were performed by the UKQCD collaboration using full (unquenched) QCD. Details of the results, a…
Evolutionary algorithms and the particle swarm optimization method have been used to predict stable and metastable high hydrides of iron between 150-300 GPa that have not been discussed in previous studies. Cmca FeH5, Pmma FeH6 and P2/c…
The structural, elastic, thermodynamic and thermoelectric characteristics of the $\textrm{CeIr}_\textrm{4} \textrm{P}_\textrm{12}$ skutterudite have been predicted for the first time by applying density functional theory and the…
Investigations within the local spin density functional theory (LSDF) of the intermetallic hydride system $ {\rm CeRhSnH_x} $ were carried out for discrete model compositions in the range $ 0.33 \leq x_H \leq 1.33 $. The aim of this study…
Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose…
The lattice regularization of QCD provides us with the most systematic way of computing non-perturbative properties of hadrons directly from the first principles of QCD. The recent rapid development of parallel computers has enabled us to…
Studying the physical properties of materials under high pressure and temperature through experiments is difficult. Theoretical simulations can compensate for this deficiency. Currently, large-scale simulations using machine learning force…
Imaging techniques are essential tools for inquiring a number of properties from different materials. Liquid crystals are often investigated via optical and image processing methods. In spite of that, considerably less attention has been…
Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic…
Recently, machine-learning approaches have accelerated computational materials design and the search for advanced solid electrolytes. However, the predictors are currently limited to static structural parameters, which may not fully account…
The development by machine learning of models predicting materials' properties usually requires the use of a large number of consistent data for training. However, quality experimental datasets are not always available or self-consistent.…
Methane clathrate hydrates, particularly those with an sI structure, are significant due to their potential as energy resources and their impact on gas pipelines. In this study, a two-dimensional (2D) lattice-gas model is employed to…
We explore the transport properties of an interacting Fermi gas in a three-dimensional optical lattice. The center of mass dynamics of the atoms after a sudden displacement of the trap minimum is monitored for different interaction…
Using a well defined soft model glass in the framework of Molecular Dynamics simulations, the inherent structures are probed by means of a recently developed deformation protocol that aims to capture the Dynamical Heterogeneities (DH), as…
Hemodynamic parameters such as pressure and wall shear stress play an important role in diagnosis, prognosis, and treatment planning in cardiovascular diseases. These parameters can be accurately computed using computational fluid dynamics…
Hydrogen can penetrate reversibly a number of metals, occupy the interstitial sites and cause large expansion of the crystal lattice. The question discussed here is whether the kinetics of the structural response matches hydrogen…
Molecular design requires systematic and broadly applicable methods to extract structure-property relationships. The focus of this study is on learning thermodynamic properties from molecular-liquid simulations. The methodology relies on an…
We propose a hybrid lattice Boltzmann algorithm to simulate the hydrodynamics of colloidal particles inside a liquid crystalline host. To validate our algorithm, we study the static and the microrheology of a colloid in a nematic, with…
Passive elastic elements can contribute to stability, energetic efficiency, and impact absorption in both biological and robotic systems. They also add dynamical complexity which makes them more challenging to model and control. The impact…
The lattice dynamics of coesite has been studied by a combination of diffuse x-ray scattering, inelastic x-ray scattering and an ab initio lattice dynamics calculation. The combined technique gives access to the full lattice dynamics in…