Related papers: Simulation of structural phase transitions in NiTi
Barium titanate (BaTiO$_3$) is a prototypical ferroelectric perovskite that undergoes the rhombohedral-orthorhombic-tetragonal-cubic phase transitions as the temperature increases. In this work, we develop a classical interatomic potential…
The occurrence of bcc-fcc ($\alpha$-$\gamma$) and fcc-bcc ($\gamma$-$\delta$) phase transitions in magnetic iron stems from the interplay between magnetic excitations and lattice vibrations. However, this fact has never been proven by a…
Direct imaging and quantification of actuation in nanostructures that undergo structural phase transitions could advance our understanding of collective phenomena in the solid state. Here, we demonstrate visualization of structural phase…
Superconducting NbTiN thin films have garnered extensive interest due to their use in Superconducting Nanowire Single-Photon Detectors (SNSPDs) and other low-temperature applications for potential use in quantum computing and…
A two-temperature lattice gas model with repulsive nearest-neighbour interactions is studied using Monte Carlo simulations and dynamical mean-field approximation. The evolution of the two-dimensional, half-filled system is described by an…
Molecular dynamics simulations show that coherent precipitates can significantly affect the properties of martensitic transformations in Ni$_{63}$Al$_{37}$ alloys. The precipitates, consisting of non-martensitic Ni$_{50}$Al$_{50}$, modify…
We present a detailed description of semi-quantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian…
Phase transitions in 1/4-filled quasi-one-dimensional molecular conductors are studied theoretically on the basis of extended Hubbard chains including electron-lattice interactions coupled by interchain Coulomb repulsion. We apply the…
We consider the question of the amorphization of metallic alloys by melt quenching, as predicted by molecular dynamics simulations with semi-empirical potentials. The parametrization of the potentials is discussed on the example of the…
We present adaptive finite element simulations of dendritic and eutectic solidification in binary and ternary alloys. The computations are based on a recently formulated phase-field model that is especially appropriate for modelling…
A recent experiment reported that robust superconductivity appears in NbTi alloys under ultrahigh pressures with an almost constant superconducting $T_c$ of ~19 K from 120 to 261.7 GPa [J. Guo et al., Adv. Mater. 31, 1807240 (2019)], which…
In this paper, we report the high temperature mediated structural phase transformation from B1 to B2 phase in solgel derived Cd0.2Zn0.8O nanocomposite thin film for the temperature range of 700 to 900 degree centigrade. Xray diffraction…
Phase transitions in zero-temperature 3D Z(N) lattice gauge theories are studied. We use a cluster algorithm defined for the dual formulation of the models. We also attempt to explain the nature of the intermediate continuously symmetric…
In the first paper of this series (Paper I) we computed time dependent simulations of multifluid shocks with chemistry and a transverse magnetic field frozen in the ions, using an adaptive moving grid. In this paper, we present new…
Large-scale simulations of plastic deformation and phase transformations in alloys require reliable classical interatomic potentials. We construct an embedded-atom method potential for niobium as the first step in alloy potential…
The structural phase behaviors of pure zirconium metal under compressions up to $160$ GPa at room temperature are investigated from the perspective of ensemble theory where the partition function is solved by our recently proposed method…
In lattice gauge theory (LGT) equilibrium simulations of QCD are usually performed with periodic boundary conditions (BCs). In contrast to that deconfined regions created in heavy ion collisions are bordered by the confined phase. Here we…
In this work we study the diffusion mechanisms in lithium disilicate melt using molecular dynamics simulation, which has an edge over other simulation methods because it can track down actual atomic rearrangements in materials once a…
Finite-temperature phase transitions in quasi-one-dimensional quarter-filled systems are investigated by the extended Hubbard model with electron-lattice coupling. Using a quantum Monte Carlo method combined with the inter-chain mean-field…
We present an embedded-atom-method (EAM) model that is specifically designed to accurately describe vibrations in bcc alkali metals. Using this model, we study bulk vibrational structure of Li, Na, K, and Rb when configured in bcc and the…