Curie temperatureIn physics and materials science, the Curie temperature (TC), or Curie point, is the temperature above which certain materials lose their permanent magnetic properties, which can (in most cases) be replaced by induced magnetism. The Curie temperature is named after Pierre Curie, who showed that magnetism was lost at a critical temperature. The force of magnetism is determined by the magnetic moment, a dipole moment within an atom which originates from the angular momentum and spin of electrons.
MagnetismMagnetism is the class of physical attributes that occur through a magnetic field, which allows objects to attract or repel each other. Because both electric currents and magnetic moments of elementary particles give rise to a magnetic field, magnetism is one of two aspects of electromagnetism. The most familiar effects occur in ferromagnetic materials, which are strongly attracted by magnetic fields and can be magnetized to become permanent magnets, producing magnetic fields themselves.
Interatomic potentialInteratomic potentials are mathematical functions to calculate the potential energy of a system of atoms with given positions in space. Interatomic potentials are widely used as the physical basis of molecular mechanics and molecular dynamics simulations in computational chemistry, computational physics and computational materials science to explain and predict materials properties.
FerromagnetismFerromagnetism is a property of certain materials (such as iron) that results in a significant, observable magnetic permeability, and in many cases, a significant magnetic coercivity, allowing the material to form a permanent magnet. Ferromagnetic materials are familiar metals that are noticeably attracted to a magnet, a consequence of their substantial magnetic permeability. Magnetic permeability describes the induced magnetization of a material due to the presence of an external magnetic field.
Computational chemistryComputational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems. It uses methods of theoretical chemistry, incorporated into computer programs, to calculate the structures and properties of molecules, groups of molecules, and solids. It is essential because, apart from relatively recent results concerning the hydrogen molecular ion (dihydrogen cation, see references therein for more details), the quantum many-body problem cannot be solved analytically, much less in closed form.
Force field (chemistry)In the context of chemistry and molecular modelling, a force field is a computational method that is used to estimate the forces between atoms within molecules and also between molecules. More precisely, the force field refers to the functional form and parameter sets used to calculate the potential energy of a system of atoms or coarse-grained particles in molecular mechanics, molecular dynamics, or Monte Carlo simulations. The parameters for a chosen energy function may be derived from experiments in physics and chemistry, calculations in quantum mechanics, or both.
Geometrical frustrationIn condensed matter physics, the term geometrical frustration (or in short: frustration) refers to a phenomenon where atoms tend to stick to non-trivial positions or where, on a regular crystal lattice, conflicting inter-atomic forces (each one favoring rather simple, but different structures) lead to quite complex structures. As a consequence of the frustration in the geometry or in the forces, a plenitude of distinct ground states may result at zero temperature, and usual thermal ordering may be suppressed at higher temperatures.
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.
Magnetic domainA magnetic domain is a region within a magnetic material in which the magnetization is in a uniform direction. This means that the individual magnetic moments of the atoms are aligned with one another and they point in the same direction. When cooled below a temperature called the Curie temperature, the magnetization of a piece of ferromagnetic material spontaneously divides into many small regions called magnetic domains. The magnetization within each domain points in a uniform direction, but the magnetization of different domains may point in different directions.
TemperatureTemperature is a physical quantity that expresses quantitatively the perceptions of hotness and coldness. Temperature is measured with a thermometer. Thermometers are calibrated in various temperature scales that historically have relied on various reference points and thermometric substances for definition. The most common scales are the Celsius scale with the unit symbol °C (formerly called centigrade), the Fahrenheit scale (°F), and the Kelvin scale (K), the latter being used predominantly for scientific purposes.
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.
Allotropes of ironAt atmospheric pressure, three allotropic forms of iron exist, depending on temperature: alpha iron (α-Fe, ferrite), gamma iron (γ-Fe, austenite), and delta iron (δ-Fe). At very high pressure, a fourth form exists, epsilon iron (ε-Fe, hexaferrum). Some controversial experimental evidence suggests the existence of a fifth high-pressure form that is stable at very high pressures and temperatures. The phases of iron at atmospheric pressure are important because of the differences in solubility of carbon, forming different types of steel.
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.
Semi-empirical quantum chemistry methodSemi-empirical quantum chemistry methods are based on the Hartree–Fock formalism, but make many approximations and obtain some parameters from empirical data. They are very important in computational chemistry for treating large molecules where the full Hartree–Fock method without the approximations is too expensive. The use of empirical parameters appears to allow some inclusion of electron correlation effects into the methods. Within the framework of Hartree–Fock calculations, some pieces of information (such as two-electron integrals) are sometimes approximated or completely omitted.
High-temperature superconductivityHigh-temperature superconductors (abbreviated high-Tc or HTS) are defined as materials with critical temperature (the temperature below which the material behaves as a superconductor) above , the boiling point of liquid nitrogen. They are only "high-temperature" relative to previously known superconductors, which function at even colder temperatures, close to absolute zero. The "high temperatures" are still far below ambient (room temperature), and therefore require cooling.
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.
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.
Heusler compoundHeusler compounds are magnetic intermetallics with face-centered cubic crystal structure and a composition of XYZ (half-Heuslers) or X2YZ (full-Heuslers), where X and Y are transition metals and Z is in the p-block. The term derives from the name of German mining engineer and chemist Friedrich Heusler, who studied such a compound (Cu2MnAl) in 1903.
Spin waveIn condensed matter physics, a spin wave is a propagating disturbance in the ordering of a magnetic material. These low-lying collective excitations occur in magnetic lattices with continuous symmetry. From the equivalent quasiparticle point of view, spin waves are known as magnons, which are bosonic modes of the spin lattice that correspond roughly to the phonon excitations of the nuclear lattice. As temperature is increased, the thermal excitation of spin waves reduces a ferromagnet's spontaneous magnetization.
Crystal structureIn crystallography, crystal structure is a description of the ordered arrangement of atoms, ions, or molecules in a crystalline material. Ordered structures occur from the intrinsic nature of the constituent particles to form symmetric patterns that repeat along the principal directions of three-dimensional space in matter. The smallest group of particles in the material that constitutes this repeating pattern is the unit cell of the structure.
