Related papers: Elastic constants of stressed and unstressed mater…
The phase-field crystal model (PFC) describes crystal structures at diffusive timescales through a periodic order parameter representing the atomic density. One of its main features is that it naturally incorporates elastic and plastic…
We present a theoretical method for deriving the stress tensor and elastic response of ordered systems within a Ginzburg-Landau type density field theory in the linear regime. This is based on spatially coarse graining the microscopic…
Phase field crystal (PFC) models constitute a field theoretical approach to solidification, melting and related phenomena at atomic length and diffusive time scales. One of the advantages of these models is that they naturally contain…
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…
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,…
Compressive mechanical stress exceeding a critical value leads to the formation of periodic surface buckling patterns in film-substrate systems. A comprehensive understanding of this buckling phenomenon is desired in applications where the…
We develop and analyze a two-mode phase-field-crystal model to describe fcc ordering. The model is formulated by coupling two different sets of crystal density waves corresponding to <111> and <200> reciprocal lattice vectors, which are…
A continuum field theory approach is presented for modeling elastic and plastic deformation, free surfaces and multiple crystal orientations in non-equilibrium processing phenomena. Many basic properties of the model are calculated…
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…
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…
We present a phase-field crystal (PFC) model for solidification that accounts for thermal transport and a temperature-dependent lattice parameter. Elasticity effects are characterized through the continuous elastic field computed from the…
Single crystal elastic constants of bcc iron and bct FeC and FeN alloys, martensites, have been evaluated by ab initio calculations based on the density functional theory. The energy of a strained crystal has been computed using the…
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…
In this work we present a formalism for the calculation of the local elastic constants in inhomogeneous systems based on a method of planes. Unlike previous work, this formalism does not require the partitioning of the system into a set of…
Mechanical and elastic properties of materials are among the most fundamental quantities for many engineering and industrial applications. Here, we present a formulation that is efficient and accurate for calculating the elastic and bending…
What characterises a solid is its way to respond to external stresses. Ordered solids, such crystals, display an elastic regime followed by a plastic one, both well understood microscopically in terms of lattice distortion and dislocations.…
We investigate the equilibrium properties of bcc-liquid interfaces modeled with a continuum phase-field crystal (PFC) approach [K. R. Elder and M. Grant, Phys. Rev. E 70, 051605 (2004)]. A multiscale analysis of the PFC model is carried out…
Liquid crystal elastomers are rubber-like solids with liquid crystalline mesogens (stiff, rod-like molecules) incorporated either into the main chain or as a side chain of the polymer. These solids display a range of unusual…
Crystal lattice deformations can be described microscopically by explicitly accounting for the position of atoms or macroscopically by continuum elasticity. In this work, we report on the description of continuous elastic fields derived…
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…