Related papers: Temperature dependence in interatomic potentials a…
The linear response to temperature changes is derived for systems with overdamped stochastic dynamics. Holding both in transient and steady state conditions, the results allow to compute nonequilibrium thermal susceptibilities from…
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system…
The temperature dependence of the symmetry energy and the symmetry free energy coefficients of atomic nuclei is investigated in a finite temperature Thomas-Fermi framework employing the subtraction procedure. A substantial decrement in the…
Simulation results are presented to demonstrate electron temperature and electrical potential development in dilute and cold plasma development. The simulation method is a hybrid method which adopted fluid model for electrons due to their…
We introduce an approach to exploit the existence of multiple levels of description of a physical system to radically accelerate the determination of thermodynamic quantities. We first give a proof of principle of the method using two…
We demonstrate that Casimir-Polder potentials can be entirely independent of temperature even when allowing for the thermal photon numbers to become large at the relevant molecular transition frequencies. This statement holds for potentials…
A 2D temperature-dependent effective potential is calculated for the interacting longitudinal and transverse $L-$phonons of $\beta$ zirconium in the frozen-phonon model. The effective potentials obtained for different temperatures are used…
The physical impossibility of heat transfer under isothermal conditions implies that the classical expression for the entropy of the ideal gas may not be compatible with the internal energy of the gas itself. A corrected expression of the…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
We discuss contributions to the thermopower in an electron fluid. A simple argument based on Newton's second law with the pressure gradient as the force suggests that the thermopower is given by a thermodynamic derivative, viz., the entropy…
Active thermal control is crucial in achieving the required accuracy and throughput in many industrial applications, e.g., in the medical industry, high-power lighting industry, and semiconductor industry. Thermoelectric Modules (TEMs) can…
The Z method is a popular atomistic simulation method for determining the melting temperature where a sequence of molecular dynamics runs are carried out to target the lowest system energy where the solid always melts. Homogeneous melting…
The generalized Gibbs free energy and enthalpy is derived in the framework of nonextensive thermodynamics by using the so-called physical temperature and the physical pressure. Some thermodynamical relations are studied by considering the…
The temperature dependent effective potential (TDEP) method is generalized beyond pair interactions. The second and third order force constants are determined consistently from ab initio molecular dynamics simulations at finite temperature.…
We devise automated workflows for the calculation of Helmholtz and Gibbs free energies and their temperature and pressure dependence and provide the corresponding computational tools. We employ non-equilibrium thermodynamics for evaluating…
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…
One of the most intriguing features of string thermodynamics is thermal duality, which relates the physics at temperature T to the physics at inverse temperature 1/T. Unfortunately, the traditional definitions of thermodynamic quantities…
We present some novel thermodynamic ideas based on the Maupertuis principle. By considering Hamiltonians written in terms of appropriate action-angle variables we show that thermal states can be characterized by the action variables and by…
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…
From a new rigorous formulation of the general axiomatic foundations of thermodynamics we derive an operational definition of entropy that responds to the emergent need in many technological frameworks to understand and deploy thermodynamic…