相关论文: Elastic constants of beta-eucryptite: A density fu…
The pressure-induced phase transition, elasticity behavior, thermodynamic properties, and $P\mathtt{-}T$ phase diagram of $\alpha$, $\omega$, and $\beta$ equiatomic HfTi alloy are investigated using first-principles density-functional…
A density functional theory for many-body lattice models is considered in which the single-particle density matrix is the basic variable. Eigenvalue equations are derived for solving Levy's constrained search of the interaction energy…
We analyze the harmonic elastic string driven through a continuous random potential above the depinning threshold. The velocity exponent beta = 0.33(2) is calculated. We observe a crossover in the roughness exponent zeta from the critical…
A method for the calculation of elastic constants in the NVT ensamble, using molecular dynamics (MD) simulation with a realistic many-body embedded-atom-model (EAM) potential, is studied in detail. It is shown that in such NVT MD…
We study the elasticity of perfect 4He at zero-temperature using the diffusion Monte Carlo method and a realistic semi-empirical pairwise potential to describe the He-He interactions. Specifically, we calculate the value of the elastic…
We study in detail the influence of molecular interactions on the Frank elastic constants of uniaxial nematic liquid crystals composed of molecules of cylindrical symmetry. A brief summary of the status of theoretical development for the…
By applying density functional theory (DFT) approximations, we present a first-principles investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO$_{3}$. In order to improve the accuracy of…
Models of smectic-C liquid crystal elastomers predict that it can display soft elasticity, in which the shape of the elastomer changes at no energy cost. The amplitude of the soft mode and the accompanying shears are dependent on the…
Ensemble density functional theory (eDFT) is an exact time-independent alternative to time-dependent DFT (TD-DFT) for the calculation of excitation energies. Despite its formal simplicity and advantages in contrast to TD-DFT (multiple…
Direct correlation functions (DCFs), linked to the second functional derivative of the free energy with respect to the one-particle density, play a fundamental role in a statistical mechanics description of matter. This holds in particular…
The main result of this work is a homogenization theorem via variational convergence for elastic materials with stiff checkerboard-type heterogeneities under the assumptions of physical growth and non-self-interpenetration. While the…
We derive the Frank elastic constants for nematic solutions of semiflexible polymers. We plot these results as a function of the coarse-grained Maier-Saupe quadrupole aligning strength and polymer stiffness ranging from rigid to highly…
Atomically thin sheets, such as graphene, are widely used in nanotechnology. Recently they have also been used in applications including kirigami and self-folding origami, where it becomes important to understand how they respond to…
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…
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…
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…
Density functional theories such as the Poniewierski-Stecki theory relate the elastic properties of nematic liquid crystals with their local liquid structure, i.e., with the direct correlation function (DCF) of the particles. We propose a…
Density functional theory (DFT) is used in thousands of papers each year, yet lack of universality reduces DFT's predictive capacity, and functionals may produce energy-density imbalances. The absolute electronegativity (\chi) and hardness…
Uniaxial elastomers are characterized by five elastic constants. If their elastic modulus C_5 describing the energy of shear strains in planes containing the anisotropy axis vanishes, they are said to be soft. In spatial dimensions d less…
Uranium dioxide which is used as a fuel in light water nuclear reactors, is continually exposed to radiation damage originated from the collision of high-energy particles. Accumulation of the resulting defects gives rise to the evolution in…