Related papers: Finite-temperature surface elasticity of crystalli…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…
Currently existing energy-stable parametric finite element methods for surface diffusion flow and other flows are usually limited to first-order accuracy in time. Designing a high-order algorithm for geometric flows that can also be…
We consider a system of $N$ hard spheres sitting on the nodes of either the $\mathrm{FCC}$ or $\mathrm{HCP}$ lattice and interacting via a sticky-disk potential. As $N$ tends to infinity (continuum limit), assuming the interaction energy…
In this work, we aim to develop energy-stable parametric finite element approximations for a sharp-interface model with strong surface energy anisotropy, which is derived from the first variation of an energy functional composed of…
We study the finite temperature Hartree-Fock-BCS approximation for selected stable Sn nuclei with zero-range Skyrme forces. Hartree Fock BCS approximation allows for a straightforward interpretation of the results since it involves u and…
The lowest-energy structure, distribution of isomers, and their molecular properties depend significantly on the geometry and temperature. The total energy computations under DFT methodology are typically carried out at zero temperature;…
Conventional barocaloric materials typically exhibit limited operating temperature ranges. In contrast, KPF$_6$ has recently been reported to achieve an exceptional all-temperature barocaloric effect (BCE) via pressure-driven phase…
An analytical model of high frequency oscillations of the kinetic and potential energies in a one-dimensional harmonic crystal with a substrate potential is obtained by introducing the nonlocal energies [1]. A generalization of the kinetic…
The hydrodynamics for a gas of hard-spheres which sometimes experience inelastic collisions resulting in the loss of a fixed, velocity-independent, amount of energy $\Delta $ is investigated with the goal of understanding the coupling…
The finite temperature Brueckner-Hartree-Fock approach is extended by introducing a microscopic three-body force. In the framework of the extended model, the equation of state of hot asymmetric nuclear matter and its isospin dependence have…
We present an extensive but concise review of our present understanding, largely based on theory and simulation work from our group, on the equilibrium behavior of solid surfaces and nanosystems close to the bulk melting point. In the first…
We propose an approach to measure surface elastic constants of soft solids. Generally, this requires one to probe interfacial mechanics at around the elastocapillary length scale, which is typically microscopic. Deformations of microscopic…
Using path-integral Monte Carlo (PIMC) simulations, we have calculated energy of a crystal composed of atomic nuclei and uniform incompressible electron background in the temperature and density range, covering fully ionized layers of…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…
An effective quasiparticle description of the thermodynamics of deconfined matter, compatible with both finite-temperature lattice data and the perturbative limit, is generalized to finite chemical potential. Within this approach, the…
Different computational techniques in combination with molecular dynamics computer simulation are used to to determine the wall-liquid and the wall-crystal interfacial free energies of a modified Lennard-Jones (LJ) system in contact with a…
We propose an experimental method to fully characterize the energy exchange of particles during the physical vapor deposition process of thin surface layers. Our approach is based on the careful observation of perturbations of the…
Many physical systems including lattices near structural phase transitions, glasses, jammed solids, and bio-polymer gels have coordination numbers that place them at the edge of mechanical instability. Their properties are determined by an…
All phases of matter, solid, liquid or gas, present some excess energy, compared to their bulk, at their interfaces with other materials. This excess of energy, known as the surface energy, is a fundamental property of matter and is…