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Multiscale modelling of bi-crystal grain boundaries in bcc iron
Related concepts (30)
Abnormal grain growth
Abnormal or discontinuous grain growth, also referred to as exaggerated or secondary recrystallisation grain growth, is a grain growth phenomenon through which certain energetically favorable grains (crystallites) grow rapidly in a matrix of finer grains resulting in a bimodal grain size distribution. In ceramic materials this phenomenon can result in the formation of elongated prismatic, acicular (needle-like) grains in a densified matrix with implications for improved fracture toughness through the impedance of crack propagation.
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.
Crystallite
A crystallite is a small or even microscopic crystal which forms, for example, during the cooling of many materials. Crystallites are also referred to as grains. Bacillite is a type of crystallite. It is rodlike with parallel longulites. The orientation of crystallites can be random with no preferred direction, called random texture, or directed, possibly due to growth and processing conditions.
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.
Fluid mechanics
Fluid mechanics is the branch of physics concerned with the mechanics of fluids (liquids, gases, and plasmas) and the forces on them. It has applications in a wide range of disciplines, including mechanical, aerospace, civil, chemical, and biomedical engineering, as well as geophysics, oceanography, meteorology, astrophysics, and biology. It can be divided into fluid statics, the study of fluids at rest; and fluid dynamics, the study of the effect of forces on fluid motion.
Allotropes of iron
At 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.
Hydrostatics
Fluid statics or hydrostatics is the branch of fluid mechanics that studies the condition of the equilibrium of a floating body and submerged body "fluids at hydrostatic equilibrium and the pressure in a fluid, or exerted by a fluid, on an immersed body". It encompasses the study of the conditions under which fluids are at rest in stable equilibrium as opposed to fluid dynamics, the study of fluids in motion. Hydrostatics is a subcategory of fluid statics, which is the study of all fluids, both compressible or incompressible, at rest.
Symmetric polynomial
In mathematics, a symmetric polynomial is a polynomial P(X1, X2, ..., Xn) in n variables, such that if any of the variables are interchanged, one obtains the same polynomial. Formally, P is a symmetric polynomial if for any permutation σ of the subscripts 1, 2, ..., n one has P(Xσ(1), Xσ(2), ..., Xσ(n)) = P(X1, X2, ..., Xn). Symmetric polynomials arise naturally in the study of the relation between the roots of a polynomial in one variable and its coefficients, since the coefficients can be given by polynomial expressions in the roots, and all roots play a similar role in this setting.
Iron
Iron is a chemical element with the symbol Fe () and atomic number 26. It is a metal that belongs to the first transition series and group 8 of the periodic table. It is, by mass, the most common element on Earth, just ahead of oxygen (32.1% and 30.1%, respectively), forming much of Earth's outer and inner core. It is the fourth most common element in the Earth's crust, being mainly deposited by meteorites in its metallic state, with its ores also being found there.
Symmetric space
In mathematics, a symmetric space is a Riemannian manifold (or more generally, a pseudo-Riemannian manifold) whose group of symmetries contains an inversion symmetry about every point. This can be studied with the tools of Riemannian geometry, leading to consequences in the theory of holonomy; or algebraically through Lie theory, which allowed Cartan to give a complete classification. Symmetric spaces commonly occur in differential geometry, representation theory and harmonic analysis.