相关论文: A One-Dimensional Reduction Method for Calculating…
Predictions of the anisotropic coefficients of thermal expansion are needed to not only compare to experimental measurement, but also as input for macroscopic modeling of devices which operate over a large temperature range. While most…
Some anisotropy in both mechanical and thermodynamical properties of bismuth is expected. A combination of density functional theory total energy calculations and density functional perturbation theory in the local density approximation is…
Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling thermal expansion and the time consumed evaluating thermal…
Thermal expansion is a problem in many technological applications and its control represents a challenge in materials design. In this Letter, after studying the correlation between thermal expansion, cubic-to-rhombohedral transition and…
An irreversible thermodynamical theory of solids is presented where the kinematic quantities are defined in an automatically objective way. Namely, auxiliary elements like reference frame, reference time and reference configuration are…
We consider the thermal expansion, change of sound velocity with pressure and temperature, and the Poisson ratio of lattices which have rigid units (polyhedra very large stiffness to change in bond-length and to bond-angle variations)…
We present a detailed analysis of the structure dependence of the lattice thermal conductivity of SrTiO3. We have used both ab initio Molecular Dynamic simulations and Density Functional Theory calculations to decouple the effect of…
The standard formula that describes the thermal expansion of a solid creates several puzzles for discerning students. Three puzzles are reviewed, and their common resolution discussed both conceptually and quantitatively.
The thermal expansion of pure and Ti-bearing fused silica was estimated using free energy minimization lattice dynamics calculations in the quasiharmonic approximation. While the calculations give the expected drop in the coefficient of…
We study equilibrium properties of a system of particles in two dimensions, interacting with pair and three body potentials, which undergoes a structural transition from a square to a rhombic lattice and thus constitutes a simple model for…
The investigations of the crystal structure, magnetic and electronic properties of the Co$_3$BO$_5$ at high temperatures were carried out using powder x-ray diffraction, magnetic susceptibility, electrical resistivity, and thermopower…
A definition of the Gr\"uneisen parameters for anisotropic materials is derived based on the response of phonon frequencies to uniaxial stress perturbations. This Gr\"uneisen model relates the thermal expansion in a given direction…
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…
In this Tutorial, we describe the use of the quasiharmonic approximation and first-principles density functional theory (DFT) to calculate and analyze the thermal expansion of insulating solids. We discuss the theory underlying the…
Recent developments of the pump-probe thermoreflectance methods (such as the beam-offset and elliptical-beam approaches of the time-domain and frequency-domain thermoreflectance techniques) enabled measurements of the thermal conductivities…
The microscopic mechanism of thermal transport in liquids and amorphous solids has been an outstanding problem for a long time. There have been several different approaches to explain the thermal conductivities for these systems, for…
In this work we study the thermal rectification efficiency of a one-dimensional mass-graded anharmonic oscillator lattice at large system sizes. A modest increase in rectification is observed. When the magnitude of the mass gradient scales…
Thermal properties of solid-state materials are a fundamental topic of study with important practical implications. For example, anisotropic displacement parameters (ADPs) are routinely used in physics, chemistry, and crystallography to…
The complete set of bounds for the technical constants of an elastic layer, plate or laminate is given. The bounds are valid in general, also for completely anisotropic bodies. They are obtained transforming the polar bounds previously…
The transformation theory of optics and acoustics is developed for the equations of linear anisotropic elasticity. The transformed equations correspond to non-unique material properties that can be varied for a given transformation by…