DislocationIn materials science, a dislocation or Taylor's dislocation is a linear crystallographic defect or irregularity within a crystal structure that contains an abrupt change in the arrangement of atoms. The movement of dislocations allow atoms to slide over each other at low stress levels and is known as glide or slip. The crystalline order is restored on either side of a glide dislocation but the atoms on one side have moved by one position. The crystalline order is not fully restored with a partial dislocation.
Crystallographic defectA crystallographic defect is an interruption of the regular patterns of arrangement of atoms or molecules in crystalline solids. The positions and orientations of particles, which are repeating at fixed distances determined by the unit cell parameters in crystals, exhibit a periodic crystal structure, but this is usually imperfect. Several types of defects are often characterized: point defects, line defects, planar defects, bulk defects. Topological homotopy establishes a mathematical method of characterization.
Burgers vectorIn materials science, the Burgers vector, named after Dutch physicist Jan Burgers, is a vector, often denoted as b, that represents the magnitude and direction of the lattice distortion resulting from a dislocation in a crystal lattice. The vector's magnitude and direction is best understood when the dislocation-bearing crystal structure is first visualized without the dislocation, that is, the perfect crystal structure.
Schottky defectA Schottky defect is an excitation of the site occupations in a crystal lattice leading to point defects named after Walter H. Schottky. In ionic crystals, this defect forms when oppositely charged ions leave their lattice sites and become incorporated for instance at the surface, creating oppositely charged vacancies. These vacancies are formed in stoichiometric units, to maintain an overall neutral charge in the ionic solid. Schottky defects consist of unoccupied anion and cation sites in a stoichiometric ratio.
Frenkel defectIn crystallography, a Frenkel defect is a type of point defect in crystalline solids, named after its discoverer Yakov Frenkel. The defect forms when an atom or smaller ion (usually cation) leaves its place in the lattice, creating a vacancy and becomes an interstitial by lodging in a nearby location. In elemental systems, they are primarily generated during particle irradiation, as their formation enthalpy is typically much higher than for other point defects, such as vacancies, and thus their equilibrium concentration according to the Boltzmann distribution is below the detection limit.
Vacancy defectIn crystallography, a vacancy is a type of point defect in a crystal where an atom is missing from one of the lattice sites. Crystals inherently possess imperfections, sometimes referred to as crystallographic defects. Vacancies occur naturally in all crystalline materials. At any given temperature, up to the melting point of the material, there is an equilibrium concentration (ratio of vacant lattice sites to those containing atoms). At the melting point of some metals the ratio can be approximately 1:1000.
Molecular dynamicsMolecular dynamics (MD) is a computer simulation method for analyzing the physical movements of atoms and molecules. The atoms and molecules are allowed to interact for a fixed period of time, giving a view of the dynamic "evolution" of the system. In the most common version, the trajectories of atoms and molecules are determined by numerically solving Newton's equations of motion for a system of interacting particles, where forces between the particles and their potential energies are often calculated using interatomic potentials or molecular mechanical force fields.
Slip (materials science)In materials science, slip is the large displacement of one part of a crystal relative to another part along crystallographic planes and directions. Slip occurs by the passage of dislocations on close/packed planes, which are planes containing the greatest number of atoms per area and in close-packed directions (most atoms per length). Close-packed planes are known as slip or glide planes. A slip system describes the set of symmetrically identical slip planes and associated family of slip directions for which dislocation motion can easily occur and lead to plastic deformation.
Computer simulationComputer simulation is the process of mathematical modelling, performed on a computer, which is designed to predict the behaviour of, or the outcome of, a real-world or physical system. The reliability of some mathematical models can be determined by comparing their results to the real-world outcomes they aim to predict. Computer simulations have become a useful tool for the mathematical modeling of many natural systems in physics (computational physics), astrophysics, climatology, chemistry, biology and manufacturing, as well as human systems in economics, psychology, social science, health care and engineering.
Molecular modellingMolecular modelling encompasses all methods, theoretical and computational, used to model or mimic the behaviour of molecules. The methods are used in the fields of computational chemistry, drug design, computational biology and materials science to study molecular systems ranging from small chemical systems to large biological molecules and material assemblies. The simplest calculations can be performed by hand, but inevitably computers are required to perform molecular modelling of any reasonably sized system.
