Related papers: Structural, elastic and thermal properties of ceme…
Stacking fault energy dictates phase stability and deformation behavior in Co alloys and WC-Co cemented carbides, yet a quantitative assessment of alloying effects at finite temperatures remains poorly established. By integrating…
A novel atomistic-continuum method (ACM) based on finite element method (FEM) is proposed to numerically simulate the nano-scaled Poisson's ratio and Young's modulus effect of Lithium (Li) body-centered cubic (BCC) structure. The potential…
The thermodynamic evolution of Coronal Mass Ejections (CMEs) in the inner corona (< 1.5 R$_{sun}$) is not yet completely understood. In this work, we study the evolution of thermodynamic properties of a CME core observed in the inner corona…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
Reduced activation ferritic/martensitic (RAFM) steels are structural materials with potential application in Generation-IV fission and fusion reactors. We use density-functional theory to scrutinize the micro-mechanical properties of the…
Based on the traditional polycrystalline ferroelectric Ba0.85Ca0.15Zr0.10Ti0.90O3, the 0.4 Ba0.85Ca0.15Zr0.10Ti0.90O3 0.6 Ba0.9Sr0.1Ti0.9Sn0.1O3 medium entropy material with good energy storage and electrocaloric effect performances is…
In this paper, we analyze the embedding cell method, an algorithm which has been developed for the numerical homogenization of metal-ceramic composite materials. We show the convergence of the iteration scheme of this algorithm and the…
Enhancement of thermal performance of concrete wall is nowadays of great importance in reducing the operational energy demand of buildings. We developed a new kind of inorganic coating material based on \ce{SiO2}-\ce{Al2O3}-rich minerals…
We apply the finite element cell-centered (FECC) scheme [2] to the solution of the nearly incompressible elasticity problem. By applying a technique of dual mesh, such a low-order finite element scheme can be constructed from any given mesh…
Single crystal of CeAl has been grown by flux method using Ce-Al self-flux. Several needle like single crystals were obtained and the length of the needle corresponds to the [001] crystallographic direction. Powder x-ray diffraction…
Structural, impedance, ferroelectric and magnetic properties were examined in multiferroic Bi_{2}Fe_{4(1-x)}Co_{4x}O_{9} (0$\leq$x$\leq$0.02) ceramics synthesized via solid-state reaction method. X-ray diffraction analysis and Rietveld…
The earlier-developed ab initio model and the kinetic Monte Carlo method (KMCM) are used to simulate precipitation in a number of iron-copper alloys with different copper concentrations x and temperatures T. The same simulations are also…
The physical properties of single-crystalline SmBe$_{13}$ with a NaZn$_{13}$-type cubic structure have been studied by electrical resistivity ($\rho$), specific heat ($C$), and magnetization ($M$) measurements in magnetic fields of up to 9…
The force field describing the calculated interaction between atoms or molecules is the key to the accuracy of many molecular dynamics (MD) simulation results. Compared with traditional or semi-empirical force fields, machine learning force…
Adiabatic mixed quantum/classical molecular dynamics simulations were used to generate snapshots of the hydrated electron (e-) in liquid water at 300 K. Water cluster anions that include two complete solvation shells centered on the e- were…
The elastocaloric effect (ECE) is a thermodynamic quantity relating changes in entropy to changes in strain experienced by a material. As such, ECE measurements can provide valuable information about the entropy landscape proximate to…
Based on the relativistic mean field (RMF) model with Thomas-Fermi approximation, we investigate the elastic properties of neutron star matter. The elastic constants are estimated by introducing deformations on the nuclear pasta structures…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…
To further develop accurate and large-scale simulations of electrochemical interfaces, we propose a unified explicit electric potential framework to simultaneously predict atomic forces and electron density distributions. The framework…