Related papers: Finite-temperature surface elasticity of crystalli…
The recent development of the calculation of specific heat ($C$) of liquids and glasses by first-principles molecular dynamics (MD) simulations is reviewed. Liquid and glass states have common properties in that there is no periodicity and…
The elastic deformation of a soft solid induced by capillary forces crucially relies on the excess stress inside the solid-liquid interface. While for a liquid-liquid interface this "surface stress" is strictly identical to the "surface…
The variation of energies associated with soft matter interfaces where surface inhomogeneities are present. These energies include the total bending and splay energy, the variable surface tension energy, a coupling energy between the total…
At temperatures well below their glass transition, the deformation properties of bulk metallic glasses are characterised by a sharp transition from elasticity to plasticity, a reproducible yield stress, and an approximately linear decrease…
We report an ab initio evaluation of the surface energy of a simple metal, performed via a coupling-constant integration over the dynamical density-response function. The rapid rate of change of the electron density at the surface is…
The relaxation of axisymmetric crystal surfaces with a single facet below the roughening transition is studied via a continuum approach that accounts for step energy g_1 and step-step interaction energy g_3>0. For diffusion-limited…
We present a new method to detect Fermi surface instabilities for interacting systems at finite temperature. We first apply it to a list of cases studied previously, recovering already known results in a very economic way, and obtaining…
In the mean field approximation, we evaluate the temperature dependence of the anchoring energy strength of a nematic liquid crystal in contact with a solid substrate due to thermal fluctuations. Our study is limited to the weak anchoring…
In this work we propose a new algorithm for the computation of statistical equilibrium quantities on a cubic lattice when both an energy and a statistical temperature are involved. We demonstrate that the pivot algorithm used in situations…
Atomistic simulations provide insights into structure-property relations on an atomic size and length scale, that are complementary to the macroscopic observables that can be obtained from experiments. Quantitative predictions, however, are…
We have developed a thorough and accurate method of determining anharmonic free energies, the temperature dependent effective potential technique (TDEP). It is based on \emph{ab initio} molecular dynamics followed by a mapping onto a model…
Quasi-one-dimensional lattice systems such as flux ladders with artificial gauge fields host rich quantum-phase diagrams that have attracted great interest. However, so far, most of the work on these systems has concentrated on…
The stability of ferromagnetism at the surface at finite temperatures is investigated within the strongly correlated Hubbard model on a semi-infinite lattice. Due to the reduced surface coordination number the effective Coulomb correlation…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
Via numerical simulations and analytical calculations, depletion forces are studied in mixtures of small and big particles that interact via soft repulsive potentials. While big particles are spherical, small particles are nonspherical with…
We apply the Green's function based full-potential screened Korringa-Kohn-Rostoker method in conjunction with the local density approximation to study the surface energies of the noble and the fcc transition and $sp$ metals. The orientation…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…
We explore the effects of finite temperature on the dynamics of Bose-Einstein condensates (BECs) after it is released from the confining potential. In addition, we examine the variation in the expansion dynamics of the BECs as the confining…
The evolution of the nuclear matter density distribution with excitation energy is studied within the framework of a finite-range interacting Fermi gas model and microcanonical thermodynamics in Thomas-Fermi approximation. It is found that…
This work aim to study the various thermal characteristics of nuclei in view of the saturation and critical behavior of infinite nuclear matter. The free energy of a nucleus is parametrized using the density and temperature-dependent…