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Alternatively, lattice parameters can be obtained from powder or polycrystal diffraction data via profile fitting without structural model (so-called 'Le Bail method'). Arbitrarily defined unit cells can be transformed to a standard setting and, from there, further reduced to a primitive smallest cell.
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.
The Scherrer equation, in X-ray diffraction and crystallography, is a formula that relates the size of sub-micrometre crystallites in a solid to the broadening of a peak in a diffraction pattern. It is often referred to, incorrectly, as a formula for particle size measurement or analysis.
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.
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.
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.
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 ...
A crystal structure, together with instrumental and microstructural information, is used to generate a theoretical diffraction pattern that can be compared to the observed data. A least squares procedure is then used to minimize the difference between the calculated pattern and each point of the observed pattern by adjusting model parameters.