相关论文: Thermodynamic functions of harmonic Coulomb crysta…
While the vibrational thermodynamics of materials with small anharmonicity at low temperatures has been understood well based on the harmonic phonons approximation; at high temperatures, this understanding must accommodate how phonons…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…
It is suggested that at the melting temperature the thermal phonon vibration is in self-resonance with the lattice vibration of the surface atomic/molecular layer. This self resonance occurs at a well defined temperature and triggers the…
Exact and approximate expressions for thermodynamic characteristics of heated matter, which consists of particles with finite mass-widths, are constructed. They are expressed in terms of Fermi/Bose distributions and spectral functions,…
The method of many body Green's functions is used to derive algebraic expressions for the different elastic and thermodynamical quantities such as the free energy, internal energy, entropy, heat capacity, elastic constants (adiabatic and…
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…
We calculate the Casimir force and free energy for plane metallic mirrors at non-zero temperature. Numerical evaluations are given with temperature and conductivity effects treated simultaneously. The results are compared with the…
Thermodynamic quantities of Coulomb plasmas consisting of point-like ions immersed in a compressible, polarizable electron background are calculated for ion charges Z=1 to 26 and for a wide domain of plasma parameters ranging from the…
The phase-field-crystal model for liquid crystals is solved numerically in two spatial dimensions. This model is formulated with three position-dependent order parameters, namely the reduced translational density, the local nematic order…
We use first-principles techniques to re-examine the suggestion that transitions seen in high-P experiments on Mo are solid-solid transitions from the bcc structure to either the fcc or hcp structures. We confirm that in the harmonic…
We consider the six-vertex model in an L-shaped domain of the square lattice, with domain wall boundary conditions. For free-fermion vertex weights the partition function can be expressed in terms of some Hankel determinant, or equivalently…
Harmonic calculations based on density-functional theory are generally the method of choice for the description of phonon spectra of metals and insulators. The inclusion of anharmonic effects is, however, delicate as it relies on…
The decay rate for a particle in a metastable cubic potential is investigated in the quantum regime by the Euclidean path integral method in semiclassical approximation. The imaginary time formalism allows one to monitor the system as a…
In this paper, we want to improved the calculations of the thermodynamic quantities of the relativistic Harmonic oscillator using the Hurwitz zeta function. The comparison of our results with those obtained by a method based on the…
Platinum is widely used as a pressure calibration standard. However, the established thermal EOS has uncertainties, especially in the high $P$-$T$ range. We use density functional theory to calculate the thermal equation of state of…
Coulomb crystals of cold trapped ions are a leading platform for the realisation of quantum processors and quantum simulations and, in quantum metrology, for the construction of optical atomic clocks and for fundamental tests of the…
Phonons, quantized vibrations of the atomic lattice, are fundamental to understanding thermal transport, structural stability, and phase behavior in crystalline solids. Despite advances in computational materials science, most predictions…
We develop an analytical equation of state (EOS) for magnetized fully ionized plasmas, which cover a wide range of temperatures and densities, from low-density classical plasmas to relativistic, quantum plasma conditions. This EOS directly…
The spectral function of density fluctuations, also known as the dynamic structure factor, of a monatomic cubic crystal with vacancies is derived from the macroscopic equations describing transport in crystalline solids. The resonances of…
The quantum thermodynamic functions of a harmonic oscillator coupled to a heat bath through velocity-dependent coupling are obtained analytically. It is shown that both the free energy and the entropy decay fast with the temperature in…