Related papers: First-principles calculation of higher-order elast…
We report on the determination of high-pressure elasticity from thermal diffuse x-ray scattering of magnesium oxide at pressures up to 28 GPa. We find that the full elasticity tensor as a function of pressure can be extracted from x-ray…
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…
An initial stress within a solid can arise to support external loads or from processes such as thermal expansion in inert matter or growth and remodelling in living materials. For this reason it is useful to develop a mechanical framework…
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…
In this paper we calculated the elastic constants of $\gamma Ce$. The calculations were performed self-consistently using the full potential augmented plane wave plus local orbital (FP-APW+lo) method. We used the generalized gradient…
We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
Diffraction-based stress analysis of textured materials depends on understanding their elastic heterogeneity and its influence on microscopic strain distributions, which is generally done by using simplifying assumptions for crystallite…
The properties of crystals consisting of several components can be widely tuned. Often solid solutions are produced, where substitutional or interstitional disorder determines the crystal thermodynamic and mechanical properties. The…
we present the temperature-dependent elastic constants of two ductile rare-earth intermetallic compounds YAg and YCu with CsCl-type B2 structure by using a first-principles approach. The elastic moduli as a function of temperature are…
This paper focuses on systems of nonlinear second-order stochastic differential equations with multi-scales. The motivation for our study stems from mathematical physics and statistical mechanics, for examples, Langevin dynamics and…
Recent progress in approaches to determine the elastic constants of solids starting from the microscopic particle interactions is reviewed. On the theoretical side, density functional theory approaches are discussed and compared to more…
A new method for extracting force constants (FC) from first principles is introduced. It requires small supercells but very accurate forces. In principle, provided that forces are accurate enough, it can extract harmonic as well as…
Advancements in modern semiconductor devices increasingly depend on the utilization of amorphous materials and the reduction of material thickness, pushing the boundaries of their physical capabilities. The mechanical properties of these…
In the present work, the elastic constants and derived properties of tetragonal and cubic Heusler compounds were calculated using the high accuracy of the full-potential linearized augmented plane wave (FPLAPW). To find the criteria…
We propose a novel approach to model amorphous materials using a first principles density functional method while simultaneously enforcing agreement with selected experimental data. We illustrate our method with applications to amorphous…
We propose a novel formulation of elastic materials based on high-order interpolants, which fits accurately complex elastic behaviors, but remains conservative. The proposed high-order interpolants can be regarded as a high-dimensional…
Two methods are proposed to evaluate the second-order elastic constants of quantum mechanically treated solids. One method is based on path-integral simulations in the (NVT) ensemble using an estimator for elastic constants. The other…
In this letter, we study the higher-order effect on the third-order elastic constants (TOECs) of diamond using longitudinal stress-uniaxial strain (LSUS) approach based on density functional theory. The result shows that the higher-order…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…