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It is known that temperature estimates of macroscopic systems in equilibrium are most precise when their energy fluctuations are large. However, for nanoscale systems deviations from standard thermodynamics arise due to their interactions…
Solar cells based on hybrid perovskites have shown high efficiency while possessing simple processing methods. To gain a fundamental understanding of their properties on an atomic level, we investigate single crystals of CH3NH3PbI3 with a…
Water molecules adsorbed on inorganic substrates play an important role in several technological applications. In the presence of light atoms in adsorbates, nuclear quantum effects (NQE) influence properties of these systems. In this work,…
We calculate the $\phi$-meson propagator at finite temperature at the one--loop order. The real and imaginary parts are studied separately in full kinematic ranges. From this activity we investigate how temperature affects such things as…
The vibrational entropy of a solid at finite temperature is investigated from the perspective of information theory. Ab initio molecular dynamics (AIMD) simulations generate ensembles of atomic configurations at finite temperature from…
We studied the temperature dependence of resistivity in a single crystalline Nd2Fe14B using a newly developed high temperature probe. This novel probe uses mechanical pin connectors instead of conducting glue/paste. From warming and cooling…
The intrinsic fluctuations, memory effects and long-range color interactions in high energy nuclear collisions imply the presence of non-Markovian processes in the fireball evolution, which affects the thermalization process towards…
The temperature dependence of the thermal boundary resistivity is investigated in glass-embedded Ag particles of radius 4.5 nm, in the temperature range from 300 to 70 K, using all-optical time-resolved nanocalorimetry. The present results…
Herein we report on the thermal expansions and temperature-dependent crystal structures of select ternary carbide MAX phases in the Ti-Al-C phase diagram in the 100-1000 deg C temperature range. A bulk sample containing 38 wt.% Ti5Al2C3,…
A semiclassical approach that incorporates quantum mechanical behavior of heat capacity in direct caloric effect simulations is proposed. Application of this methodology to study electrocaloric effect in prototypical ferroelectrics ${ \rm…
Al(110) has been studied for temperatures up to 900 K via ensemble density-functional molecular dynamics. The strong anharmonicity displayed by this surface results in a negative coefficient of thermal expansion, where the first interlayer…
We investigate the dependence of the chiral condensate $<\bar qq>$ on the temperature and quark density using the soft-wall holographic model of QCD, adopting geometries with black holes at finite temperature and quark chemical potential…
In the present study, the nuclear quantum effects (NQEs) on proton diffusivity in oxides were evaluated by molecular dynamics (MD) simulations with the quantum thermal bath (QTB) based on the Langevin dynamics. We employed the proton…
Based on thermodynamic principles, we derive expressions quantifying the non-harmonic vibrational behavior of materials, which are rigorous yet easily evaluated from experimentally available data for the thermal expansion coefficient and…
In this work we study the consequences of a longitudinal Bjorken expansion and a Hubble-like temperature cooling scenario on a 1+1D non-linear model of the diffusive dynamics of fluctuations in the net-baryon density. The equilibrium…
The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure of the high-zT thermoelectric material…
An algebraic model based on Lie-algebraic techniques is applied to the analysis of thermodynamic vibrational properties of diatomic molecules. The local anharmonic effects are described by a Morse-like potential and corresponding anharmonic…
Thermalization in an expanding parton plasma is studied within the framework of Boltzmann equation in the absence of any mean fields. In particular, we study the time-dependence of the relaxation time to the lowest order in finite…
We study transient thermal processes in infinite harmonic crystals with complex (polyatomic) lattice. Initially particles have zero displacements and random velocities such that distribution of temperature is spatially uniform. Initial…
Motivated by recent experiments, we study the variability of the thermal conductance of single dithiolated alkane molecules of varying length connecting two gold electrodes. For this purpose, we examine (i) the influence of the…