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Transferable machine-learning models of complex materials: the case of GaAs
Related concepts (36)
Gallium arsenide
Gallium arsenide (GaAs) is a III-V direct band gap semiconductor with a zinc blende crystal structure. Gallium arsenide is used in the manufacture of devices such as microwave frequency integrated circuits, monolithic microwave integrated circuits, infrared light-emitting diodes, laser diodes, solar cells and optical windows. GaAs is often used as a substrate material for the epitaxial growth of other III-V semiconductors, including indium gallium arsenide, aluminum gallium arsenide and others.
Molecular dynamics
Molecular 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.
Liquid
A liquid is a nearly incompressible fluid that conforms to the shape of its container but retains a nearly constant volume independent of pressure. It is one of the four fundamental states of matter (the others being solid, gas, and plasma), and is the only state with a definite volume but no fixed shape. The density of a liquid is usually close to that of a solid, and much higher than that of a gas. Therefore, liquid and solid are both termed condensed matter.
Thermodynamic potential
A thermodynamic potential (or more accurately, a thermodynamic potential energy) is a scalar quantity used to represent the thermodynamic state of a system. Just as in mechanics, where potential energy is defined as capacity to do work, similarly different potentials have different meanings. The concept of thermodynamic potentials was introduced by Pierre Duhem in 1886. Josiah Willard Gibbs in his papers used the term fundamental functions. One main thermodynamic potential that has a physical interpretation is the internal energy U.
Molecular modelling
Molecular 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.
Interatomic potential
Interatomic 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.
Intensive and extensive properties
Physical properties of materials and systems can often be categorized as being either intensive or extensive, according to how the property changes when the size (or extent) of the system changes. According to IUPAC, an intensive quantity is one whose magnitude is independent of the size of the system, whereas an extensive quantity is one whose magnitude is additive for subsystems. The terms "intensive and extensive quantities" were introduced into physics by German writer Georg Helm in 1898, and by American physicist and chemist Richard C.
Surface energy
In surface science, surface free energy (also interfacial free energy or surface energy) quantifies the disruption of intermolecular bonds that occurs when a surface is created. In solid-state physics, surfaces must be intrinsically less energetically favorable than the bulk of the material (the atoms on the surface have more energy compared with the atoms in the bulk), otherwise there would be a driving force for surfaces to be created, removing the bulk of the material (see sublimation).
Action potential
An action potential occurs when the membrane potential of a specific cell rapidly rises and falls. This depolarization then causes adjacent locations to similarly depolarize. Action potentials occur in several types of animal cells, called excitable cells, which include neurons, muscle cells, and in some plant cells. Certain endocrine cells such as pancreatic beta cells, and certain cells of the anterior pituitary gland are also excitable cells.
Indium gallium arsenide
Indium gallium arsenide (InGaAs) (alternatively gallium indium arsenide, GaInAs) is a ternary alloy (chemical compound) of indium arsenide (InAs) and gallium arsenide (GaAs). Indium and gallium are group III elements of the periodic table while arsenic is a group V element. Alloys made of these chemical groups are referred to as "III-V" compounds. InGaAs has properties intermediate between those of GaAs and InAs. InGaAs is a room-temperature semiconductor with applications in electronics and photonics.