Search results for "THERMODYNAMICS"
showing 10 items of 2774 documents
Method of quantitative analysis of filler dispersion in composite systems with spherical inclusions
2011
In this work, a quantitative analysis method for the estimation of filler dispersion degree of filler particles in composite systems is presented and described. According to the procedure offered dispersion of filler particles of any form is associated with their area and the dispersion parameter D is defined as the probability to fall in a certain range of the particle area distribution. The method has been applied to both model and real systems characterized by different dispersion levels and various filler content. Final results highlight that for the case of better filler dispersion, the characteristic parameter, D, increases, since the quantity of filler particles having identical area…
Theoretical and Experimental Studies of Capillary Hysteresis in MCM-41
1996
Mesoporous materials of MCM-41 type are considered to be reference model adsorbents due to their regular pore structure. Nitrogen adsorption isotherms on MCM-41 are modeled using the Non-Local Density Functional Theory (NLDFT). The thermal dependence of the thermodynamic hysteresis predicted by the NLDFT is confirmed by experimental measurements. The nitrogen hysteresis on MCM-41 at temperatures below 77.4 K or in pores greater than 4 nm is associated with the metastability of the adsorption branch of the isotherm. In the hysteresis regime, the desorption branch is likely to be thermodynamically stable and is recommended for calculating pore size distributions.
Ab initio phase diagram of silver
2021
Silver has been considered as one of the simple one-phase materials that do not exhibit high pressure or high temperature polymorphism. The solid phase of Ag at ambient conditions is face-centered cubic (fcc) one. However, very recently another solid phase of silver, body-centered cubic (bcc) one, was detected in shock-wave (SW) experiments, and a more sophisticated phase diagram of Ag with the two solid phases was published by Smirnov. In this work, using a suite ofab initioquantum molecular dynamics (QMD) simulations based on the Z methodology which combines both direct Z method for the simulation of melting curves and inverse Z method for the calculation of solid-solid phase boundaries, …
Challenging the Prediction of Anionogenic Ferromagnetism for Rb4O6
2007
It has been suggested that Rb4O6 should be a half-metallic ferromagnet with the magnetic moment carried by the hyperoxide anions and a Curie temperature above room temperature. In the present work,...
Interphase Model and Phase-Field Approach for Strain Localization
2020
Quasi-brittle materials subjected to a high level of mechanical solicitations see the development in relatively narrow zone of micro-cracks that coalesce into stress free cracks. In this work, the problem of strain localization in elastoplastic materials exhibiting softening has been approached by applying the interphase model together with the phase-field theory. In particular, the narrow zone where strains concentrate, usually named process zone or localization band, is kinematically modeled using the interphase model, while the phase-field variable is introduced to regularize the contact strains at the interface between the plastic strain band and the surrounding material. This correspon…
Ab Initio Thermodynamics of Oxygen Vacancies and Zinc Interstitials in ZnO.
2015
ZnO is an important wide band gap semiconductor with potential application in various optoelectronic devices. In the current contribution, we explore the thermodynamics of oxygen vacancies and zinc interstitials in ZnO from first-principles phonon calculations. Formation enthalpies are evaluated using hybrid DFT calculations, and phonons are addressed using the PBE and the PBE+U functionals. The phonon contribution to the entropy is most dominant for oxygen vacancies, and their Gibbs formation energy increases when including phonons. Finally, inclusion of phonons decreases the Gibbs formation energy difference of the two defects and is therefore important when predicting their equilibrium c…
Probabilities, States, Statistics
2016
In this chapter we clarify some important notions which are relevant in a statistical theory of heat: The definitions of probability measure, and of thermodynamic states are illustrated, successively, by the classical Maxwell-Boltzmann statistics, by Fermi-Dirac statistics and by Bose-Einstein statistics. We discuss observables and their eigenvalue spectrum as well as entropy and we calculate these quantities for some examples. The chapter closes with a comparison of statistical descriptions of classical and quantum gases.
Superfluid density in metastable 3He4He mixtures
1990
Abstract We havestudied superfluld 3He4He mixtures quenched into nonequilibrium states inside the miscibility gap by means of second sound . From the results for the second sound velocity we conclude that the superfluid density in the metastable state is well described by extrapolation from equilibrium values. The boundary of the metastable region, where nucleation processes set in rapidly, is reflected in a sharp increase of the second sound attenuation.
Quasi-continuous-time impurity solver for the dynamical mean-field theory with linear scaling in the inverse temperature
2013
We present an algorithm for solving the self-consistency equations of the dynamical mean-field theory (DMFT) with high precision and efficiency at low temperatures. In each DMFT iteration, the impurity problem is mapped to an auxiliary Hamiltonian, for which the Green function is computed by combining determinantal quantum Monte Carlo (BSS-QMC) calculations with a multigrid extrapolation procedure. The method is numerically exact, i.e., yields results which are free of significant Trotter errors, but retains the BSS advantage, compared to direct QMC impurity solvers, of linear (instead of cubic) scaling with the inverse temperature. The new algorithm is applied to the half-filled Hubbard mo…
Nonequilibrium effective temperature of superfluid vortex tangle
2006
An effective nonequilibrium temperature in counterflow superfluid turbulence is proposed, as a parameter characterizing a canonical probability distribution function of vortex orientation, and relating the diffusion coefficient of vortex lines to the vortex friction through an Einstein relation.