Related papers: Incomplete melting of the Si(100) surface from mol…
A three-way coupled thermo-mechanical fracture model is presented to predict the damage of brittle ceramics, in particular {\alpha}-SiC, over a wide range of temperatures (20-1400 C). Predicting damage over such a range of temperatures is…
Thermal spike model (TSM) is presently a widely accepted mechanism of swift heavy ion (SHI) - matter interaction. It provides explanation to various SHI induced effects including mixing across interfaces. The model involves electron-phonon…
Lattice stability and metastability, as well as melting, are important features of the physics and chemistry of dense hydrogen. Using ab initio molecular dynamics (AIMD), the classical superheating limit and melting line of metallic…
We use molecular dynamics simulations to study the dynamics of an ensemble of interacting self-propelled semi-flexible polymers in contact with a thermal bath. Our intention is to model complex systems of biological interest. We find that…
We investigate the ability of a multi-order parameter phase field model with obstacle potentials to describe grain boundary premelting in equilibrium situations. In agreement with an energetic picture we find that the transition between dry…
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…
We present a molecular dynamics based method for computing accurately short-range structural forces resulting from the overlap of spatially diffuse solid-liquid interfaces at wetted grain boundaries close to the melting point. The method is…
We study the mean field dilute model of a ferromagnet. We find and prove an expression for the free energy density at high temperature, and at temperature zero. We find the critical line of the model, separating the phase with zero…
We have investigated Rb adsorption on the Si(100) surface for 0.5 and 1 monolayer coverages using the total energy method with norm-conserving pseudopotentials. For 2$\times$1 reconstruction at 1 ML coverage symmetrized dimers are found to…
The vibration of the dimer excited by STM current on Si(001) surface is investigated. We describe this system by the Hamiltonian which has the electron-vibration coupling term as the key ingredient. In order to characterize the transition…
We investigate the effects of strain on a crystal surface close to the bulk melting temperature T_m, where surface melting usually sets in. Strain lowers the bulk melting point, so that at a fixed temperature below but close to T_m the…
We consider an AdS/QCD model at finite temperature with a dilaton field that we call thermal because, in addition to depending on the holographic coordinate, it also depends on temperature. We study two thermal dilatons in this work such…
The coupling energies between the buckled dimers of the Si(001) surface were determined through analysis of the anisotropic critical behavior of its order-disorder phase transition. Spot profiles in high-resolution low-energy electron…
Si(100) surfaces were prepared by wet-chemical etching followed by 0.3-1.5keV Ar ion sputtering, either at elevated or room temperature. After a brief anneal under ultrahigh vacuum conditions, the resulting surfaces were examined by…
The thermal evolution of the energies and free energies of a set of spherical and near-spherical nuclei spanning the whole periodic table are calculated in the subtracted finite-temperature Thomas- Fermi framework with the zero-range…
Constructing an accurate atomistic model for the high-pressure phases of tin (Sn) is challenging because properties of Sn are sensitive to pressures. We develop machine-learning-based deep potentials for Sn with pressures ranging from 0 to…
The melting point of a material constitutes a pivotal property with profound implications across various disciplines of science, engineering, and technology. Recent advancements in machine learning potentials have revolutionized the field,…
Finite-temperature calculations are relevant for rationalizing material properties yet they are computationally expensive because large system sizes or long simulation times are typically required. Circumventing the need for performing many…
Although the melting temperature, $T_{m}$, of a solid can be calculated based on first-principles molecular dynamics (FP-MD) simulations, systematic assessments of the accuracy of the resulting values have not yet been reported. FP-MD…
Room-temperature and low-temperature (77 K) scanning tunneling spectroscopy (STS) and voltage-dependent scanning tunneling microscopy (STM) data are used to study the local electronic properties of the quasi-one-dimensional Si(557)-Au…