Publication

NADA - a computer program for the simultaneous refinement of orientation matrix and modulation vector(s)

Gervais Chapuis
2001
Journal Articles

Abstract

NADA is a computer program for the simultaneous refinement of the components of the orientation matrix and the components of up to three modulation vectors by the method of least squares. Using the spatial peak positions and the orientation matrix of the main reflections from a single-crystal diffraction experiment and rough estimates of the modulation vector(s) components, NADA re-indexes the peaks (main and satellite reflections) with integers in higher dimensions (hklm(1), hklm(1)m(2) or hklm(1)m(2)m(3), respectively) and refines the orientation matrix and modulation vector(s) components from the observed peak positions. Standard uncertainties on all refined parameters are calculated analytically. [References: 7] 7

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https://infoscience.epfl.ch/entities/publication/f87b88b5-3b66-44b2-93b1-790ff958cd7d

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Gervais Chapuis
2001
Journal Articles

Abstract

Official source

https://infoscience.epfl.ch/entities/publication/f87b88b5-3b66-44b2-93b1-790ff958cd7d

About this result

Related concepts (32)

Computer program

A computer program is a sequence or set of instructions in a programming language for a computer to execute. Computer programs are one component of software, which also includes documentation and other intangible components. A computer program in its human-readable form is called source code. Source code needs another computer program to execute because computers can only execute their native machine instructions. Therefore, source code may be translated to machine instructions using the language's compiler.

Powder diffraction

Powder diffraction is a scientific technique using X-ray, neutron, or electron diffraction on powder or microcrystalline samples for structural characterization of materials. An instrument dedicated to performing such powder measurements is called a powder diffractometer. Powder diffraction stands in contrast to single crystal diffraction techniques, which work best with a single, well-ordered crystal. Diffraction grating The most common type of powder diffraction is with x-rays, the focus of this article although some aspects of neutron powder diffraction are mentioned.

Neutron diffraction

Neutron diffraction or elastic neutron scattering is the application of neutron scattering to the determination of the atomic and/or magnetic structure of a material. A sample to be examined is placed in a beam of thermal or cold neutrons to obtain a diffraction pattern that provides information of the structure of the material. The technique is similar to X-ray diffraction but due to their different scattering properties, neutrons and X-rays provide complementary information: X-Rays are suited for superficial analysis, strong x-rays from synchrotron radiation are suited for shallow depths or thin specimens, while neutrons having high penetration depth are suited for bulk samples.

Related publications (7)

NADA - a computer program for the simultaneous refinement of orientation matrix and modulation vector(s)

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