Threshold displacement energyIn materials science, the threshold displacement energy (T_d) is the minimum kinetic energy that an atom in a solid needs to be permanently displaced from its site in the lattice to a defect position. It is also known as "displacement threshold energy" or just "displacement energy". In a crystal, a separate threshold displacement energy exists for each crystallographic direction. Then one should distinguish between the minimum (T_d,min) and average (T_d,ave) over all lattice directions' threshold displacement energies.
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.
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.
Channelling (physics)In condensed-matter physics, channelling (or channeling) is the process that constrains the path of a charged particle in a crystalline solid. Many physical phenomena can occur when a charged particle is incident upon a solid target, e.g., elastic scattering, inelastic energy-loss processes, secondary-electron emission, electromagnetic radiation, nuclear reactions, etc. All of these processes have cross sections which depend on the impact parameters involved in collisions with individual target atoms.
Molecular modelA molecular model is a physical model of an atomistic system that represents molecules and their processes. They play an important role in understanding chemistry and generating and testing hypotheses. The creation of mathematical models of molecular properties and behavior is referred to as molecular modeling, and their graphical depiction is referred to as molecular graphics. The term, "molecular model" refer to systems that contain one or more explicit atoms (although solvent atoms may be represented implicitly) and where nuclear structure is neglected.
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.
Ion implantationIon implantation is a low-temperature process by which ions of one element are accelerated into a solid target, thereby changing the physical, chemical, or electrical properties of the target. Ion implantation is used in semiconductor device fabrication and in metal finishing, as well as in materials science research. The ions can alter the elemental composition of the target (if the ions differ in composition from the target) if they stop and remain in the target.
Molecular graphicsMolecular graphics is the discipline and philosophy of studying molecules and their properties through graphical representation. IUPAC limits the definition to representations on a "graphical display device". Ever since Dalton's atoms and Kekulé's benzene, there has been a rich history of hand-drawn atoms and molecules, and these representations have had an important influence on modern molecular graphics. Colour molecular graphics are often used on chemistry journal covers artistically.
Binary collision approximationIn condensed-matter physics, the binary collision approximation (BCA) is a heuristic used to more efficiently simulate the penetration depth and defect production by energetic ions (with kinetic energies in the kilo-electronvolt (keV) range or higher) in solids. In the method, the ion is approximated to travel through a material by experiencing a sequence of independent binary collisions with sample atoms (nuclei). Between the collisions, the ion is assumed to travel in a straight path, experiencing electronic stopping power, but losing no energy in collisions with nuclei.
Stopping power (particle radiation)In nuclear and materials physics, stopping power is the retarding force acting on charged particles, typically alpha and beta particles, due to interaction with matter, resulting in loss of particle kinetic energy. Its application is important in areas such as radiation protection, ion implantation and nuclear medicine. Both charged and uncharged particles lose energy while passing through matter. Positive ions are considered in most cases below. The stopping power depends on the type and energy of the radiation and on the properties of the material it passes.
Ionization energyIn physics and chemistry, ionization energy (IE) (American English spelling), ionisation energy (British English spelling) is the minimum energy required to remove the most loosely bound electron of an isolated gaseous atom, positive ion, or molecule. The first ionization energy is quantitatively expressed as X(g) + energy ⟶ X+(g) + e− where X is any atom or molecule, X+ is the resultant ion when the original atom was stripped of a single electron, and e− is the removed electron.
Hyperfine structureIn atomic physics, hyperfine structure is defined by small shifts in otherwise degenerate energy levels and the resulting splittings in those energy levels of atoms, molecules, and ions, due to electromagnetic multipole interaction between the nucleus and electron clouds. In atoms, hyperfine structure arises from the energy of the nuclear magnetic dipole moment interacting with the magnetic field generated by the electrons and the energy of the nuclear electric quadrupole moment in the electric field gradient due to the distribution of charge within the atom.
Atomic nucleusThe atomic nucleus is the small, dense region consisting of protons and neutrons at the center of an atom, discovered in 1911 by Ernest Rutherford based on the 1909 Geiger–Marsden gold foil experiment. After the discovery of the neutron in 1932, models for a nucleus composed of protons and neutrons were quickly developed by Dmitri Ivanenko and Werner Heisenberg. An atom is composed of a positively charged nucleus, with a cloud of negatively charged electrons surrounding it, bound together by electrostatic force.
Electric displacement fieldIn physics, the electric displacement field (denoted by D) or electric induction is a vector field that appears in Maxwell's equations. It accounts for the electromagnetic effects of polarization and that of an electric field, combining the two in an auxiliary field. It plays a major role in topics such as the capacitance of a material, as well the response of dielectrics to electric field, and how shapes can change due to electric fields in piezoelectricity or flexoelectricity as well as the creation of voltages and charge transfer due to elastic strains.
Ordered vector spaceIn mathematics, an ordered vector space or partially ordered vector space is a vector space equipped with a partial order that is compatible with the vector space operations. Given a vector space over the real numbers and a preorder on the set the pair is called a preordered vector space and we say that the preorder is compatible with the vector space structure of and call a vector preorder on if for all and with the following two axioms are satisfied implies implies If is a partial order compatible with the vector space structure of then is called an ordered vector space and is called a vector partial order on The two axioms imply that translations and positive homotheties are automorphisms of the order structure and the mapping is an isomorphism to the dual order structure.
Glass transitionThe glass–liquid transition, or glass transition, is the gradual and reversible transition in amorphous materials (or in amorphous regions within semicrystalline materials) from a hard and relatively brittle "glassy" state into a viscous or rubbery state as the temperature is increased. An amorphous solid that exhibits a glass transition is called a glass. The reverse transition, achieved by supercooling a viscous liquid into the glass state, is called vitrification.
Amorphous siliconAmorphous silicon (a-Si) is the non-crystalline form of silicon used for solar cells and thin-film transistors in LCDs. Used as semiconductor material for a-Si solar cells, or thin-film silicon solar cells, it is deposited in thin films onto a variety of flexible substrates, such as glass, metal and plastic. Amorphous silicon cells generally feature low efficiency.
Crystalline siliconCrystalline silicon or (c-Si) Is the crystalline forms of silicon, either polycrystalline silicon (poly-Si, consisting of small crystals), or monocrystalline silicon (mono-Si, a continuous crystal). Crystalline silicon is the dominant semiconducting material used in photovoltaic technology for the production of solar cells. These cells are assembled into solar panels as part of a photovoltaic system to generate solar power from sunlight. In electronics, crystalline silicon is typically the monocrystalline form of silicon, and is used for producing microchips.
Neutron diffractionNeutron diffraction or elastic neutron scattering is the application of neutron scattering to the determination of the atomic and/or magnetic structure of a material. A sample to be examined is placed in a beam of thermal or cold neutrons to obtain a diffraction pattern that provides information of the structure of the material. The technique is similar to X-ray diffraction but due to their different scattering properties, neutrons and X-rays provide complementary information: X-Rays are suited for superficial analysis, strong x-rays from synchrotron radiation are suited for shallow depths or thin specimens, while neutrons having high penetration depth are suited for bulk samples.
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.
