相关论文: Elastic constants of beta-eucryptite: A density fu…
In recent work, we have shown that fundamental quantities such as the total entropy production, the thermodynamic variables conjugate to the thermodynamic forces, and the Glansdorff-Prigogine's dissipative variable may be discretized at the…
The model independent procedure of extracting charge density distributions from elastic electron scattering data is investigated. The charge density distributions are expanded on an orthonormal basis and the parameters of the expansions are…
We investigate the elastic behavior of two-dimensional crystalline membrane embedded into real space taking into account the presence an arbitrary number of flexural phonon modes $d_c$ (the number of out-of-plane deformation field…
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.…
This paper discusses the elastic behavior of a single polyelectrolyte chain. A simple scaling analysis as in self avoiding walk chains are not possible, because three interplaying relevant length scales are involved, i.e., the Debye…
Density functional theory (DFT) embedding provides a formally exact framework for interfacing correlated wave-function theory (WFT) methods with lower-level descriptions of electronic structure. Here, we report techniques to improve the…
A system of soft ellipsoid molecules confined between two planar walls is studied using classical Density Functional Theory (DFT). Both the isotropic and nematic phases are considered. The excess free energy is evaluated using two different…
We study the elastic response of composites of rods embedded in elastic media. We calculate the micro-mechanical response functions, and bulk elastic constants as functions of rod density. We find two fixed points for Poisson's ratio with…
The Debye-H\"uckel theory describes rigorously the thermal equilibrium of classical Coulomb fluids in the high-temperature $\beta\to 0$ regime ($\beta$ denotes the inverse temperature). It is generally believed that the Debye-H\"uckel…
Elastic moduli of liquid crystals, known as Frank constants, are of quintessential importance for understanding fundamental properties of these materials and for the design of their applications. Although there are many methods to measure…
We present a tight-binding potential based on the moment expansion of the density of states, which includes up to the fifth moment. The potential is fitted to bcc and hcp Zr and it is applied to the computation of vibrational properties of…
Understanding the fracture mechanics of soft solids remains a fundamental challenge due to their complex, nonlinear responses under large deformations. While multiaxial loading is key to probing their mechanical behavior, the role of such…
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…
Realistic estimations on the elastic properties of neutron star matter are carried out with a large strain ($\varepsilon \lesssim 0.5$) in the framework of relativistic-mean-field model with Thomas-Fermi approximation, where various…
Structural, elastic and thermal properties of cementite (Fe$_3$C) were studied using a Modified Embedded Atom Method (MEAM) potential for iron-carbon (Fe-C) alloys. Previously developed Fe and C single element potentials were used to…
Structural, mechanical, electronic, and thermodynamic properties of fluorite and tetragonal phases of ZrH$_{2}$ are systematically studied by employing the density functional theory within generalized gradient approximation. The existence…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
Ensemble density functional theory (EDFT) is a promising alternative to time-dependent density functional theory for computing electronic excitation energies. Using coordinate scaling, we prove several fundamental exact conditions in EDFT…
Ab initio density functional theory has been used to analyze flexural modes, elastic constants, and atomic corrugations on single and bi-layer graphene. Frequencies of flexural modes are sensitive to compressive stress; its variation under…
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…