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Vegard's law assumes that both components A and B in their pure form (i.e., before mixing) have the same crystal structure. Here, a A (1-x) B x is the lattice parameter of the solid solution, a A and a B are the lattice parameters of the pure constituents, and x is the molar fraction of B in the solid solution.
Initially, peak positions are found in the data. Next, the pattern is indexed in order to determine the unit cell or lattice parameters. Then, space group determination follows based on symmetry and the presence or absence of certain reflections. Then, either Le Bail or Pawley technique may be used to extract intensities and refine the unit cell.
The most common powder X-ray diffraction (XRD) refinement technique used today is based on the method proposed in the 1960s by Hugo Rietveld. [2] The Rietveld method fits a calculated profile (including all structural and instrumental parameters) to experimental data.
The algorithm searches for matches within a certain range of the lattice parameters. More accurate lattice parameters allow a narrower range and, thus, a better match. [31] Lattice matching is useful in identifying crystal phases in the early stages of single-crystal diffraction experiments and, thus, avoiding unnecessary full data collection ...
Unit cell definition using parallelepiped with lengths a, b, c and angles between the sides given by α, β, γ [1]. A lattice constant or lattice parameter is one of the physical dimensions and angles that determine the geometry of the unit cells in a crystal lattice, and is proportional to the distance between atoms in the crystal.
A lattice in which the conventional basis is primitive is called a primitive lattice, while a lattice with a non-primitive conventional basis is called a centered lattice. The choice of an origin and a basis implies the choice of a unit cell which can further be used to describe a crystal pattern.
This is based on the fact that a reciprocal lattice vector (the vector indicating a reciprocal lattice point from the reciprocal lattice origin) is the wavevector of a plane wave in the Fourier series of a spatial function (e.g., electronic density function) which periodicity follows the original Bravais lattice, so wavefronts of the plane wave ...
The Lattice Boltzmann methods for solids (LBMS) are a set of methods for solving partial differential equations (PDE) in solid mechanics. The methods use a discretization of the Boltzmann equation(BM), and their use is known as the lattice Boltzmann methods for solids. LBMS methods are categorized by their reliance on: Vectorial distributions [1]