相关论文: Predicting crystal structures: the Parrinello-Rahm…

An extended study on PdS is carried out with the measurements of the resistivity, Hall coefficient, Raman scattering, and X-ray diffraction at high pressures up to 42.3 GPa. With increasing pressure, superconductivity is observed…

Crystal property prediction, governed by quantum mechanical principles, is computationally prohibitive to solve exactly for large many-body systems using traditional density functional theory. While machine learning models have emerged as…

Using molecular dynamics (MD) simulation, we investigate the mechanical response of silicon to high dose ion-irradiation. We employ a realistic and efficient model to directly simulate ion beam induced amorphization. Structural properties…

Artificial diamond is created by exposing graphite to pressures on the order of 10\,GPa and temperatures of about 2000\,K. Here, we provide evidence that the pressure exerted by the tip of an atomic force microscope onto graphene over the…

A physics-based analytical model describing the phase transition from crystalline to conformationally disordered (condis) crystalline phase is developed. In the model, the free energy is written as a function of temperature and the lattice…

Two dimensional ferroic materials exhibit a variety of functional properties that can be tuned by temperature and pressure. CuInP2S6 is a layered material that is ferrielectric at room temperature and whose properties are a result of the…

We study numerically a monodisperse model of interacting classical particles predicted to exhibit a static liquid-glass transition. Using a dynamical Monte Carlo method we show that the model does not freeze into a glassy phase at low…

We present an investigation into the crystal structure of ErVO4 under variable pressure conditions. The high-pressure single crystal X-ray diffraction experiments performed employing helium as the pressure medium facilitated structure…

In this study, we develop a conditional diffusion model that proposes the optimal process parameters and predicts the microstructure for the desired mechanical properties. In materials development, it is costly to try many samples with…

Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…

We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…

We propose a scheme for extending the model Hamiltonian method developed originally for studying the equilibrium properties of complex perovskite systems to include Langevin dynamics. The extension is based on Zwanzig's treatment of…

We present a novel fabrication procedure to produce high-quality lift-off structures on diamond anvils extending from the culet down to the slanted facets. Feature sizes down to 500 nm are achieved through the use of a bi-layer resist stack…

Through the use of perturbation theory, in this work we develop a method which allows for a substantial reduction in the size of the plane-wave basis used in density-functional calculations. This method may be used for both pseudopotentials…

This works extends the recent study on the dielectric permittivity of crystals within the Hartree model [E. Cances and M. Lewin, Arch. Rational Mech. Anal., 197 (2010) 139--177] to the time-dependent setting. In particular, we prove the…

Purpose: The purpose of this work is to apply a recently proposed constitutive model for mechanically induced martensitic transformations to the prediction of transformation loci. Additionally, this study aims to elucidate if a…

We have studied the pressure-induced structural transition of ZnO nanocrystals using constant pressure molecular dynamics simulations for finite system. We have observed the transition from the fourfold coordination wurtzite to the sixfold…

We present a procedure for enhanced sampling of molecular dynamics simulations through informed stochastic resetting. Many phenomena, such as protein folding and crystal nucleation, occur over time scales that are inaccessible in standard…

General conditions controlling formation of incommensurate phases (IPs) in crystals undergoing reconstructive phase transitions (RPTs) are analyzed in the framework of a model free phenomenological approach. A universal trend to stabilizing…

We report high-pressure x-ray diffraction experiments on BiFeO3 (BFO) single crystals in diamond-anvil cells up to 14 GPa. Two data sets are compared, one in hydrostatic conditions, with helium used as pressure-transmitting medium, and the…