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.
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.
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.
Neutron radiationNeutron radiation is a form of ionizing radiation that presents as free neutrons. Typical phenomena are nuclear fission or nuclear fusion causing the release of free neutrons, which then react with nuclei of other atoms to form new nuclides—which, in turn, may trigger further neutron radiation. Free neutrons are unstable, decaying into a proton, an electron, plus an electron antineutrino. Free neutrons have a mean lifetime of 887 seconds (14 minutes, 47 seconds). Neutron radiation is distinct from alpha, beta and gamma radiation.
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.
Computer experimentA computer experiment or simulation experiment is an experiment used to study a computer simulation, also referred to as an in silico system. This area includes computational physics, computational chemistry, computational biology and other similar disciplines. Computer simulations are constructed to emulate a physical system. Because these are meant to replicate some aspect of a system in detail, they often do not yield an analytic solution. Therefore, methods such as discrete event simulation or finite element solvers are used.
Molecular design softwareMolecular design software is notable software for molecular modeling, that provides special support for developing molecular models de novo. In contrast to the usual molecular modeling programs, such as for molecular dynamics and quantum chemistry, such software directly supports the aspects related to constructing molecular models, including: Molecular graphics interactive molecular drawing and conformational editing building polymeric molecules, crystals, and solvated systems partial charges development g
CrystallographyCrystallography is the experimental science of determining the arrangement of atoms in crystalline solids. Crystallography is a fundamental subject in the fields of materials science and solid-state physics (condensed matter physics). The word crystallography is derived from the Ancient Greek word κρύσταλλος (; "clear ice, rock-crystal"), with its meaning extending to all solids with some degree of transparency, and γράφειν (; "to write").
Irreducible fractionAn irreducible fraction (or fraction in lowest terms, simplest form or reduced fraction) is a fraction in which the numerator and denominator are integers that have no other common divisors than 1 (and −1, when negative numbers are considered). In other words, a fraction a/b is irreducible if and only if a and b are coprime, that is, if a and b have a greatest common divisor of 1. In higher mathematics, "irreducible fraction" may also refer to rational fractions such that the numerator and the denominator are coprime polynomials.
Egyptian fractionAn Egyptian fraction is a finite sum of distinct unit fractions, such as That is, each fraction in the expression has a numerator equal to 1 and a denominator that is a positive integer, and all the denominators differ from each other. The value of an expression of this type is a positive rational number ; for instance the Egyptian fraction above sums to . Every positive rational number can be represented by an Egyptian fraction.
