相关论文: Interconnection of point defect parameters in soli…
The review begins with a consideration of 3 forms of quantum information entropy associated with Shannon and Jaynes. For model two-electron spin compensated systems, some analytic progress is first reported. The Jaynes entropy is clearly…
The entropy production in medium energy heavy-ion collisions is analyzed in terms of ratio of deuteronlike to protonlike clusters ($d_{like}/p_{like}$) using \emph{quantum molecular dynamics} (QMD) model. The yield ratios of…
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence…
We connect the configurational entropy of a liquid to the geometrical properties of its local energy landscape, using a high-temperature expansion. It is proposed that correlations between local structures arises from their overlap and,…
Elucidation of the mechanism for optical spin initialization of point defects in solids in the context of quantum applications requires an accurate description of the excited electronic states involved. While variational density functional…
Isolated hydrogen, deuterium, and muonium in diamond have been studied by path-integral molecular dynamics simulations in the canonical ensemble. Finite-temperature properties of these point defects were analyzed in the range from 100 to…
First principles calculations have been used to investigate the trends on the properties of isolated 3d transition metal impurities (from Sc to Cu) in diamond. Those impurities have small formation energies in the substitutional or double…
The Gibbs free energy is the fundamental thermodynamic potential underlying the relative stability of different states of matter under constant-pressure conditions. However, computing this quantity from atomic-scale simulations is far from…
We first present a comparative analysis of temperature evolution of the excess thermodynamic potentials (state functions), the enthalpy $\Delta H$, entropy $\Delta S$ and Gibbs free energy $\Delta \Phi$, determined for \textit{i})…
High entropy alloys add a new dimension, atomic-scale randomness and the associated scale-dependent composition fluctuations, to the traditional metallurgical axes of time-temperature-composition-microstructure. Alloy performance is…
In this work, we show that above the glass transition there exists a strong unique interrelationship between the thermodynamic parameter of disorder of a metallic glass derived using its excess entropy, diffraction measure of disorder given…
Deep defects in wide band gap semiconductors have emerged as leading qubit candidates for realizing quantum sensing and information applications. Due to the spatial localization of the defect states, these deep defects can be considered as…
Highly periodic structures are often said to convey the beauty of nature. However, most material properties are strongly influenced by the defects they contain. On the mesoscopic scale, molecular self-assembly exemplifies this interplay;…
Consistency constraints for low-energy theories, especially those lacking Lorentz invariance, have recently garnered attention. Building on results from black hole thermodynamics, we investigate the conjecture that leading irrelevant…
Diffusivity, a measure for how rapidly a fluid self-mixes, shows an intimate, but seemingly fragmented, connection to thermodynamics. On one hand, the "configurational" contribution to entropy (related to the number of mechanically-stable…
In this thesis a new model for calculating the total energy of atomic and solid systems is presented. The model is used to study the properties of the Si(100) surface and dislocation dynamics in the diamond structure. For the Si(100)…
We consider a quantum junction described by a 1+1-dimensional boundary conformal field theory (BCFT). Our analysis focuses on correlations emerging at finite temperature, achieved through the computation of entanglement measures. Our…
We consider sets of states in conformal quantum mechanics associated to generators of time evolution whose orbits cover different regions of the time domain. States labelled by a continuous global time variable define the two-point…
The nitrogen-vacancy (NV) centre in diamond is emerging as a promising platform for solid-state quantum information processing and nanoscale metrology. Of interest in these applications is the manipulation of the NV charge, which can be…
We study the temperature-dependent optical properties of gold over a broad energy spectrum covering photon energies below and above the interband threshold. We apply a semi-analytical Drude-Lorentz model with temperature-dependent…