Density functional theoryDensity-functional theory (DFT) is a computational quantum mechanical modelling method used in physics, chemistry and materials science to investigate the electronic structure (or nuclear structure) (principally the ground state) of many-body systems, in particular atoms, molecules, and the condensed phases. Using this theory, the properties of a many-electron system can be determined by using functionals, i.e. functions of another function. In the case of DFT, these are functionals of the spatially dependent electron density.
Elastic modulusAn elastic modulus (also known as modulus of elasticity) is the unit of measurement of an object's or substance's resistance to being deformed elastically (i.e., non-permanently) when a stress is applied to it. The elastic modulus of an object is defined as the slope of its stress–strain curve in the elastic deformation region: A stiffer material will have a higher elastic modulus. An elastic modulus has the form: where stress is the force causing the deformation divided by the area to which the force is applied and strain is the ratio of the change in some parameter caused by the deformation to the original value of the parameter.
Thermal expansionThermal expansion is the tendency of matter to change its shape, area, volume, and density in response to a change in temperature, usually not including phase transitions. Temperature is a monotonic function of the average molecular kinetic energy of a substance. When a substance is heated, molecules begin to vibrate and move more, usually creating more distance between themselves. Substances which contract with increasing temperature are unusual, and only occur within limited temperature ranges (see examples below).
Finite difference methodIn numerical analysis, finite-difference methods (FDM) are a class of numerical techniques for solving differential equations by approximating derivatives with finite differences. Both the spatial domain and time interval (if applicable) are discretized, or broken into a finite number of steps, and the value of the solution at these discrete points is approximated by solving algebraic equations containing finite differences and values from nearby points.
Numerical differentiationIn numerical analysis, numerical differentiation algorithms estimate the derivative of a mathematical function or function subroutine using values of the function and perhaps other knowledge about the function. The simplest method is to use finite difference approximations. A simple two-point estimation is to compute the slope of a nearby secant line through the points (x, f(x)) and (x + h, f(x + h)). Choosing a small number h, h represents a small change in x, and it can be either positive or negative.
Hooke's lawIn physics, Hooke's law is an empirical law which states that the force (F) needed to extend or compress a spring by some distance (x) scales linearly with respect to that distance—that is, F_s = kx, where k is a constant factor characteristic of the spring (i.e., its stiffness), and x is small compared to the total possible deformation of the spring. The law is named after 17th-century British physicist Robert Hooke. He first stated the law in 1676 as a Latin anagram.
Acoustic metamaterialAn acoustic metamaterial, sonic crystal, or phononic crystal is a material designed to control, direct, and manipulate sound waves or phonons in gases, liquids, and solids (crystal lattices). Sound wave control is accomplished through manipulating parameters such as the bulk modulus β, density ρ, and chirality. They can be engineered to either transmit, or trap and amplify sound waves at certain frequencies. In the latter case, the material is an acoustic resonator.
Yield (engineering)In materials science and engineering, the yield point is the point on a stress-strain curve that indicates the limit of elastic behavior and the beginning of plastic behavior. Below the yield point, a material will deform elastically and will return to its original shape when the applied stress is removed. Once the yield point is passed, some fraction of the deformation will be permanent and non-reversible and is known as plastic deformation.
Numerical stabilityIn the mathematical subfield of numerical analysis, numerical stability is a generally desirable property of numerical algorithms. The precise definition of stability depends on the context. One is numerical linear algebra and the other is algorithms for solving ordinary and partial differential equations by discrete approximation. In numerical linear algebra, the principal concern is instabilities caused by proximity to singularities of various kinds, such as very small or nearly colliding eigenvalues.
Finite differenceA finite difference is a mathematical expression of the form f (x + b) − f (x + a). If a finite difference is divided by b − a, one gets a difference quotient. The approximation of derivatives by finite differences plays a central role in finite difference methods for the numerical solution of differential equations, especially boundary value problems. The difference operator, commonly denoted is the operator that maps a function f to the function defined by A difference equation is a functional equation that involves the finite difference operator in the same way as a differential equation involves derivatives.
