相关论文: Elastic constants of beta-eucryptite: A density fu…
We handshake statistical mechanics with continuum mechanics to develop a methodology for consistent evaluation of the continuum scale properties of graphene. The scope is kept limited to elastic modulus, $E$, which has been reported to vary…
We analytically derive the effective layer elastic energy of smectic-A and smectic-C liquid crystals by adiabatic elimination of the orientational degree of freedom from the generalized Chen-Lubensky model. In the smectic-A phase, the…
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)…
The asymptotic behaviour of the equilibrium configurations of a thin elastic plate is studied, as the thickness $h$ of the plate goes to zero. More precisely, it is shown that critical points of the nonlinear elastic functional $\mathcal…
We investigate the elastic properties of selected zincblende III-V semiconductors. Using hybrid functional density functional theory we calculate the second and third order elastic constants, and first and second-order internal strain…
Building on recent developments in electronic-structure methods, we define and calculate the flexoelectric response of two-dimensional (2D) materials fully from first principles. In particular, we show that the open-circuit voltage response…
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…
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…
We report measurements of the coefficient of linear thermal expansion, $\alpha (T)$, of the superconducting ferromagnet UCoGe. The data taken on a single-crystalline sample along the orthorhombic crystal axes reveal a pronounced anisotropy,…
A functional integral formalism is used to derive the extension of a stiff chain subject to an external force. The force versus extension curves are calculated using a meanfield approach in which the hard constraint $u^2(s)=1$ is replaced…
We use a physically-based crystal plasticity model to predict the yield strength of body-centered cubic (bcc) tungsten single crystals subjected to uniaxial loading. Our model captures the thermally-activated character of screw dislocation…
Computational studies of the thermodynamic properties of materials at the mesoscopic and macroscopic scales -- involving lengths and times of at least $\mu$m and $\mu$s, respectively -- rely on a coarse-graining approximation such that only…
In the present study we have investigated the structural properties, electronic band dispersion, elastic constants, acoustic behavior, phonon spectrum, optical properties, and a number of thermophysical parameters of binary topological…
Beginning with Cosserat theory in the early 20th century, there have been several different formulations for size-dependent elastic response. In this paper, we concentrate on the application of classical Cauchy theory and the recent…
We computed structural, elastic, electronic and optical properties of Be2X(X = C; Si; Ge; Sn) family of antiuorite with ab initio DFT calculations using the generalized gradient approximation (GGA). The different parameters such as geometry…
We propose an approach to measure surface elastic constants of soft solids. Generally, this requires one to probe interfacial mechanics at around the elastocapillary length scale, which is typically microscopic. Deformations of microscopic…
The electronic exchange-correlation (XC) kernel constitutes a fundamental input for the estimation of a gamut of material properties such as the dielectric characteristics, the thermal and electrical conductivity, or the response to an…
Chromonic liquid crystals are lyotropic materials which are attracting growing interest for their adapatbility to living systems. To describe their elastic properties, the classical Oseen-Frank theory requires anomalously small twist…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
Magnetic gels are composite materials, consisting of a polymer matrix and embedded magnetic particles. Those are mechanically coupled to each other, giving rise to the magnetostrictive effects as well as to a controllable overall elasticity…