Related papers: Isothermal and adiabatic elastic constants from vi…
Elastic constants are among the most fundamental and important properties of solid materials, which is why they are routinely characterized in both experiments and simulations. While conceptually simple, the treatment of elastic constants…
Elastic constants of zero-temperature amorphous solids are given as the difference between the Born term, which results from a hypothetical affine deformation of an amorphous solid, and a correction term which originates from the fact that…
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…
The adiabatic elastic modulus is often useful in the high frequency response of materials. Unfortunately, it can be much more difficult to directly measure the adiabatic elastic modulus of material than the isothermal elastic modulus. We…
We derive expressions for determination of the stress and the elastic constants in systems composed of particles interacting via non-central two-body potentials as thermal averages of products of first and second partial derivatives of the…
We present ab-initio calculations of the quasi-harmonic temperature dependent elastic constants. The isothermal elastic constants are calculated at each temperature as second derivatives of the Helmholtz free energy with respect to strain…
Using the density functional formalism we derive expression for the distortion free energy for systems with continuous broken symmetry and use it to derive expression for the elastic constants of smectic phases in which director is tilted…
Linear dielectric thermodynamics are formally developed to explore the isothermal and adiabatic temperature - pressure dependence of dielectric constants. The refractive index of optical materials is widely measured in the literature: it is…
To study temperature dependent elastic constants, a new computational method is proposed by combining continuum elasticity theory and first principles calculations. A Gibbs free energy function with one variable with respect to strain at…
Despite of some progresses in investigating the roles of the higher-order strain gradients on elastic stabilities of solids, the physical nature on the higher-order elastic instabilities of crystals, especially under extreme strain rates,…
We calculate the thermomechanical properties of $\alpha$-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasi-harmonic…
A comprehensive, critical study of the vibrational, thermodynamic and thermoelastic properties of bcc iron is presented, using well established semi-empirical embedded-atom method potentials available in the literature. Classical molecular…
We show that the vibrational response of a glassy liquid at finite frequencies can be described by continuum mechanics despite the vast degeneracy of the vibrational ground state; standard continuum elasticity assumes a unique ground state.…
A statistical theory of cholesteric liquid crystals composed of short rigid biaxial molecules is presented. It is derived in the thermodynamic limit at a small density and a small twist. The uniaxial (biaxial) cholesteric phase is regarded…
Athermal (i.e. zero-temperature) under-constrained systems are typically floppy, but they can be rigidified by the application of external strain, which is theoretically well understood. Here and in the companion paper, we extend this…
An analytical solution has been developed clarifying that the thermally driven elastic softening of crystals can be directly related to the length and strength of the representative bonds of the crystal and to the response of the bonding…
Nematic liquid crystals in a polyhedral domain, a prototype for bistable displays, may be described by a unit-vector field subject to tangent boundary conditions. Here we consider the case of a rectangular prism. For configurations with…
Simple application of the Einstein model combined with the elastic description of solid state is developed. The frequency of quantum oscillators has been assumed as volume dependent and, furthermore, elastic energy terms of static character…
The isothermal compressibility of a general crystal is derived and discussed within (classical) density functional theory. Starting from the microscopic particle density, we carefully coarse grain to obtain the thermodynamic compressibility…
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…