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# Lattice¶

The purpose of this document is to explain how Mantid is using information about unit cells and their orientation with respect to the laboratory frame. For a detailed description, see the UB matrix implementation notes.

## Theory¶

The physics of a system studied by neutron scattering is described by the conservation of energy and momentum. In the laboratory frame:

$Q_l= \hbar \mathbf{k}_i^{} - \hbar \mathbf{k}_f$
$\Delta E_l= \frac{\hbar^2}{2m} (k_i^2 - k_f^2)$

Note that the left side in the above equations refer to what is happening to the lattice, not to the neutron.

Let’s assume that we have a periodic lattice, described by lattice parameters $$a,\ b,\ c,\ \alpha,\ \beta,\ \gamma$$. The reciprocal lattice will be described by parameters $$a^*,\ b^*,\ c^*,\ \alpha^*,\ \beta^*,\ \gamma^*$$. Note that Mantid uses $$a^*=\frac{1}{a}$$ type of notation, like in crystallography.

For such a lattice, the physics will be described in terms of reciprocal lattice parameters by

$\begin{split}Q= 2 \pi\left(h \mathbf{a}^* + k \mathbf{b}^* +l \mathbf{c}^* \right) = \left(\begin{array}{c} h \\ k \\ l \end{array}\right)\end{split}$

The $$UB_{}^{}$$ matrix formalism relates $$Q_l^{}$$ and $$Q_{}^{}$$ with the following equation:

$\begin{split}Q_l = 2 \pi R \cdot U \cdot B \left(\begin{array}{c} h \\ k \\ l \end{array}\right)\end{split}$

The $$B_{}^{}$$ matrix transforms the $$h^{}_{}, k, l$$ triplet into a Cartesian system, with the first axis along $$\ \mathbf{a}^*$$, the second in the plane defined by $$\ \mathbf{a}^*$$ and $$\ \mathbf{b}^*$$, and the third axis perpendicular to this plane. In the Busing and Levi convention (W. R. Busing and H. A. Levy, Angle calculations for 3- and 4-circle X-ray and neutron diffractometers - Acta Cryst. (1967). 22, 457-464):

$\begin{split}B = \left( \begin{array}{ccc} a^* & b^*\cos(\gamma^*) & c^*\cos(\beta^*) \\ 0 & b^*\sin(\gamma^*) & -c^*\sin(\beta^*)\cos(\alpha) \\ 0 & 0 & 1/c \end{array} \right)\end{split}$

The $$U_{}^{}$$ matrix represents the rotation from this Cartesian coordinate frame to the Cartesian coordinate frame attached to the innermost axis of the goniometer that holds the sample.

The $$R_{}^{}$$ matrix is the rotation matrix of the goniometer

Other useful equations:

$\begin{split}G^* = (UB)^T UB = B^T B = \left( \begin{array}{ccc} a^*a^* & a^*b^*\cos(\gamma^*) & a^*c^*\cos(\beta^*) \\ a^*b^*\cos(\gamma^*) & b^*b^* & b^*c^*\cos(\alpha^*) \\ a^*c^*\cos(\beta^*) & b^*c^*\cos(\alpha^*) & c^*c^* \end{array} \right)\end{split}$
$\begin{split}G=(G^*)^{-1}=\left( \begin{array}{ccc} aa & ab\cos(\gamma) & ac\cos(\beta) \\ ab\cos(\gamma) & bb & bc\cos(\alpha) \\ ac\cos(\beta) & bc\cos(\alpha) & cc \end{array} \right)\end{split}$

The distance in reciprocal space to the $$\left(h,k,l\right)$$ plane is given by

$\begin{split}d^* =\left| B \left(\begin{array}{c} h \\ k \\ l \end{array}\right)\right|\end{split}$

The distance in real space to the $$\left(h,k,l\right)$$ plane is given by $$d=\frac{1}{d^*}$$

The angle between $$Q_1^{}$$ and $$Q_2^{}$$ is given by $$\cos( Q_1^{}, Q_2^{})=\frac{(BQ_1)(BQ_2)}{|(BQ_1)| |(BQ_2)|}$$

## Unit cells¶

The UnitCell class provides the functions to access direct and reciprocal lattices.

## Oriented lattices¶

All the functions defined for UnitCell are inherited by the OrientedLattice objects. In addition, functions for manipulating the $$U$$ and $$UB$$ matricies are also provided.

## Note about orientation¶

Most of the instruments have incident beam along the $$\mathbf{z}$$ direction. For an orthogonal lattice with $$\mathbf{a}^*$$ along $$\mathbf{z}$$, $$\mathbf{b}^*$$ along $$\mathbf{x}$$, and $$\mathbf{c}^*$$ along $$\mathbf{y}$$, the $$U^{}_{}$$ matrix has the form:

$\begin{split}U = \left( \begin{array}{ccc} 0 & 1 & 0 \\ 0 & 0 & 1 \\ 1 & 0 & 0 \end{array} \right)\end{split}$

Category: Concepts