Related papers: Neural network potential molecular dynamics simula…
Using a recently developed approach to represent ab initio based force fields by a neural network potential, we perform molecular dynamics simulations of lead telluride (PbTe) and cadmium telluride (CdTe) crystals. In particular, we study…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
We have studied the magnetic and transport behavior of doped La0.65 A0.35 Mn0.95Fe0.05 O3 (A= Ca, Sr, Pb, Ba) compounds. All the compositions show ferromagnetic/metal to paramagnetic/insulator transition except the Pb doped sample which is…
Neural network potential based molecular dynamics (MD) simulations on the excellent H conductor LaH2.75O0.125 show that O starts diffusing above a critical temperature of Tc~550 K, according to the variance of atom positions regardless of…
The local atomic structure of NaF-ZrF$_4$ (53-47 mol%) molten system and its evolution with temperature are examined with x-ray scattering measurements and compared with $ab-initio$ and Neural Network-based molecular dynamics (NNMD)…
We have studied the magnetic and transport behavior of doped La0.65 A0.35 Mn0.95Fe0.05 O3 (A= Ca, Sr, Pb, Ba) compounds. All the compositions show ferromagnetic/metal to paramagnetic/insulator transition except the Pb doped sample which is…
The effects of the finite size of the simulation box in equilibrium molecular dynamics simulations are investigated for prototypical superionic conductors of different types, namely the fluorite-structure materials PbF2, CaF2, and UO2…
A novel combination of discontinuous molecular dynamics and the Langevin equation, together with an intermediate-resolution model, are used to carry out long (several $\mu$s) simulation and study folding transition and transport of proteins…
Diffusion involving atom transport from one location to another governs many important processes and behaviors such as precipitation and phase nucleation. Local chemical complexity in compositionally complex alloys poses challenges for…
The standard model of enhanced ionic conductivities in solid electrolyte heterostructures follows from a continuum mean-field description of defect distributions that makes no reference to crystalline structure. To examine ionic transport…
Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of TeF_6 (SF_6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant…
We have investigated experimentally how properties of NdFeAsO0.8F0.2 superconductor affected due to the substitution of the Ca2+/Nd3+ doping. Based on the XRD data refinement, various structural parameters such as lattice parameters, bond…
The effect of Fe substitution on Mn sites in the colossal magnetoresistive compounds La0.65Ca0.35Mn1-xFexO3 with 0.01<x<0.1 have been studied. A careful study in the magnetic properties has been carried out by the measurement of ac…
Li$_{10}$Ge(PS$_6$)$_2$ (LGPS) is a highly concentrated solid electrolyte, in which Coulombic repulsion between neighboring cations is hypothesized as the underlying reason for concerted ion hopping, a mechanism common among superionic…
We report the effect of 3d metal Cobalt (Co) and Nickel (Ni) doping on the FeTe0.5Se0.5 superconductor with the nominal composition range Fe1-xMxTe0.5Se0.5 (M = Co, Ni and x = 0.00, 0.01 0.02, 0.05, and 0.10). Samples are synthesized…
The microscopic model of atomic diffusion is considered to describe the short-range order relaxation kinetics within the f.c.c.-Ni-Fe Permalloys. The model takes into account both the discrete and anisotropic characters of atomic jumps…
We examined doping effect of 3d transition metal elements (TM: Cr, Mn, Co, Ni, and Cu) at the Fe site of a quaternary fluoroarsenide CaFeAsF, an analogue of 1111-type parent compound LaFeAsO. The anomaly at ~120 K observed in resistivity…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
Y-doped BaZrO$_3$ is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecular dynamics (DFT-MD) was used to study proton conduction in…
We present our studies on polycrystalline samples of fluorine doped LaMnO3 (LaMnO3-yFy). LaMnO2.5F0.5 exhibits remarkable magnetic and electrical properties. It shows ferromagnetic and metallic behavior with a high Curie temperature of ~…