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.
Electron backscatter diffractionElectron backscatter diffraction (EBSD) is a scanning electron microscopy (SEM) technique used to study the crystallographic structure of materials. EBSD is carried out in a scanning electron microscope equipped with an EBSD detector comprising at least a phosphorescent screen, a compact lens and a low-light camera. In this configuration, the SEM incident beam hits the tilted sample. As backscattered electrons leave the sample, they interact with the crystal's periodic atomic lattice planes and diffract according to Bragg's law at various scattering angles before reaching the phosphor screen forming Kikuchi patterns (EBSPs).
Energy minimizationIn the field of computational chemistry, energy minimization (also called energy optimization, geometry minimization, or geometry optimization) is the process of finding an arrangement in space of a collection of atoms where, according to some computational model of chemical bonding, the net inter-atomic force on each atom is acceptably close to zero and the position on the potential energy surface (PES) is a stationary point (described later).
Structure of liquids and glassesThe structure of liquids, glasses and other non-crystalline solids is characterized by the absence of long-range order which defines crystalline materials. Liquids and amorphous solids do, however, possess a rich and varied array of short to medium range order, which originates from chemical bonding and related interactions. Metallic glasses, for example, are typically well described by the dense random packing of hard spheres, whereas covalent systems, such as silicate glasses, have sparsely packed, strongly bound, tetrahedral network structures.
SiliconSilicon is a chemical element with the symbol Si and atomic number 14. It is a hard, brittle crystalline solid with a blue-grey metallic luster, and is a tetravalent metalloid and semiconductor. It is a member of group 14 in the periodic table: carbon is above it; and germanium, tin, lead, and flerovium are below it. It is relatively unreactive. Because of its high chemical affinity for oxygen, it was not until 1823 that Jöns Jakob Berzelius was first able to prepare it and characterize it in pure form.
Point reflectionIn geometry, a point reflection (also called a point inversion or central inversion) is an transformation of affine space in which every point is reflected across a specific fixed point. A point reflection is an involution: applying it twice is the identity transformation. It is equivalent to a homothetic transformation with scale factor −1. The point of inversion is also called homothetic center. An object that is invariant under a point reflection is said to possess point symmetry; if it is invariant under point reflection through its center, it is said to possess central symmetry or to be centrally symmetric.
Zone axisZone axis, a term sometimes used to refer to "high-symmetry" orientations in a crystal, most generally refers to any direction referenced to the direct lattice (as distinct from the reciprocal lattice) of a crystal in three dimensions. It is therefore indexed with direct lattice indices, instead of with Miller indices. High-symmetry zone axes through a crystal lattice, in particular, often lie in the direction of tunnels through the crystal between planes of atoms.
Phase transitionIn chemistry, thermodynamics, and other related fields, a phase transition (or phase change) is the physical process of transition between one state of a medium and another. Commonly the term is used to refer to changes among the basic states of matter: solid, liquid, and gas, and in rare cases, plasma. A phase of a thermodynamic system and the states of matter have uniform physical properties. During a phase transition of a given medium, certain properties of the medium change as a result of the change of external conditions, such as temperature or pressure.
Geometric transformationIn mathematics, a geometric transformation is any bijection of a set to itself (or to another such set) with some salient geometrical underpinning. More specifically, it is a function whose domain and range are sets of points — most often both or both — such that the function is bijective so that its inverse exists. The study of geometry may be approached by the study of these transformations. Geometric transformations can be classified by the dimension of their operand sets (thus distinguishing between, say, planar transformations and spatial transformations).
Cauchy stress tensorIn continuum mechanics, the Cauchy stress tensor , true stress tensor, or simply called the stress tensor is a second order tensor named after Augustin-Louis Cauchy. The tensor consists of nine components that completely define the state of stress at a point inside a material in the deformed state, placement, or configuration. The tensor relates a unit-length direction vector e to the traction vector T(e) across an imaginary surface perpendicular to e: or, The SI units of both stress tensor and traction vector are N/m2, corresponding to the stress scalar.
