相关论文: Straightforward computation of high-pressure elast…
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,…
The purpose of the present article is to make a model using analytical equations, based on elasticity theory of continuous media for small deformations, with the aim of completely characterizing the material in their mechanical properties…
In this work we present a new method for the calculation of the electrostrictive properties of materials using density functional theory. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical…
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…
The elastic constant tensors for the hcp phases of three transition metals (Co, Re, and Fe) are computed as functions of pressure using the Linearized Augmented Plane Wave method with both the local density and generalized gradient…
Elastic constants are central material properties, frequently reported in experimental and theoretical studies. While their computation is straightforward in the absence of thermal fluctuations, finite--temperature methods often suffer from…
Elastic constants and mechanical properties play a pivotal role across multiple disciplines and engineering applications. We introduced the optimized high-efficient strain-matrix set (OHESS) that determines the second-order elastic…
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…
Since in DFT+U there are multiple self-consistent electronic solutions, the so called metastable states, the elastic constants computed from stress-vs-strain will be incorrect if some of the strained configurations fall into a different…
A crystal plasticity theory was developed for use in simulations of dynamic loading at high pressures and strain rates. At pressures of the order of the bulk modulus, compressions o(100%) may be induced. At strain rates o(10^9)/s or higher,…
In this paper we explain how to set up what is in fact the only possible consistent construction scheme for a Landau theory of high pressure phase transitions that systematically allows to take into account elastic nonlinearities. We also…
Usual introductions of the concept of motion are not well adapted to a subsequent, strictly tensorial, theory of elasticity. The consideration of arbitrary coordinate systems for the representation of both, the points in the laboratory, and…
We introduce a pure--stress formulation of the elasticity eigenvalue problem with mixed boundary conditions. We propose an H(div)-based discontinuous Galerkin method that imposes strongly the symmetry of the stress for the discretization of…
In order to accelerate implementation of hyperelastic materials for finite element analysis, we developed an automatic numerical algorithm that only requires the strain energy function. This saves the effort on analytical derivation and…
Execution of Resonant Ultrasound Spectroscopy (RUS) for accurate measurement of elastic constants lies primarily on a perfect matching in the calculated and measured mode frequencies of free vibration. Calculation of these frequencies…
We propose a new discretization of a mixed stress formulation of the Stokes equations. The velocity $u$ is approximated with $H(\operatorname{div})$-conforming finite elements providing exact mass conservation. While many standard methods…
The Discrete elastic rod method (Bergou et al., 2008) is a numerical method for simulating slender elastic bodies. It works by representing the center-line as a polygonal chain, attaching two perpendicular directors to each segment, and…
A model function relating effective stress to fracture permeability is developed from Hooke's law, implemented in the tensorial form of Darcy's law, and used to evaluate discharge rates and pressure distributions at regional scales. The…
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…
A new model has been developed to estimate the flow stress under hot deformation conditions up to the peak of the stress-strain curves. The model is constructed on the basis of the general form of sine functions by introducing an additional…