Related papers: High-Pressure Elasticity Tensor from Thermal Diffu…
We present a method for the precise determination of the full elasticity tensor from a single crystal diffraction experiment using monochromatic X-rays. For the two benchmark systems calcite and magnesium oxide we show that the measurement…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
A general procedure to investigate the elastic response and calculate the elastic constants of stressed and unstressed materials through continuum field modeling, particularly the phase field crystal (PFC) models, is presented. It is found…
We combine density functional theory within the local density approximation, the quasiharmonic approximation, and vibrational density of states to calculate single crystal elastic constants, and bulk and shear moduli of diamond at…
Relaxation volume tensors quantify the effect of stress on diffusion of crystal defects. Continuum linear elasticity predicts that calculations of these parameters using periodic boundary conditions do not suffer from systematic deviations…
We experimentally determine the lattice dynamics of black phosphorus layered crystals through a combination of x-ray diffuse scattering and inelastic x-ray scattering, and we rationalize our experimental findings using $\textit{ab initio}$…
We present a model of x-ray thermal diffuse scattering (TDS) from a cubic polycrystal with an arbitrary crystallographic texture, based on the classic approach of Warren. We compare the predictions of our model with femtosecond x-ray…
We demonstrate the abilities of elastic x-ray scattering to yield information on dense matter with multiple ion species and on the microscopic mixing in dense materials. Based on partial structure factors from ab initio simulations, a novel…
Elastic properties of soft, three-dimensional dimers, interacting through site-site n-inverse-power potential, are determined by computer simulations at zero temperature. The degenerate crystal of dimers exhibiting (Gaussian) size…
Inelastic X-ray scattering data have been collected for liquid sodium at T=390 K, i.e. slightly above the melting point. Owing to the very high instrumental resolution, pushed up to 1.5 meV, it has been possible to determine accurately the…
A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…
Solid state material at high pressure is prevalent throughout the Universe, and an understanding of the structure of matter under such extreme conditions, gleaned from x-ray diffraction, has been pursued for the best part of a century. The…
Relaxor ferroelectrics are difficult to study and understand. The experiment shows that at low energy scattering there is an acoustic mode, an optic mode, dynamic quasi-elastic scattering and strictly elastic scattering as well as Bragg…
Wehrenberg et. al. [Nature 550 496 (2017)] used ultrafast in situ x-ray diffraction at the LCLS x-ray free-electron laser facility to measure large lattice rotations resulting from slip and deformation twinning in shock-compressed…
A general Monte Carlo simulation method of calculating the elastic constants of polydisperse hard-sphere colloidal crystal was developed. The elastic constants of a size polydisperse hard sphere fcc crystal is calculated. The pressure and…
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 x-ray reflectivity and diffuse scattering measurements from the liquid surface of pure potassium. They strongly suggest the existence of atomic layering at the free surface of a pure liquid metal with low surface tension. Prior…
Since its first successful applications in the early 2000s, x-ray Thomson scattering (XRTS) has emerged as one of the most successful tools for the diagnostics of extreme states of matter in the laboratory. By sampling the dynamic structure…
A first-principles method is presented to calculate elastic constants up to the fourth order of crystals with the cubic and hexagonal symmetries. The method relies on the numerical differentiation of the second Piola-Kirchhoff stress tensor…
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…