Stress, strain, and NMR

Experimental and ab initio results that demonstrate the effect of stress on the nuclear magnetic resonance spectra of materials are shown. The design of a cell that generates uniaxial compressive stress is presented, and results on gallium phosphide and lead nitrate single crystals that illustrate t...

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Bibliographic Details
Published in:Solid state nuclear magnetic resonance 2006-02, Vol.29 (1), p.113-118
Main Authors: Zwanziger, J.W., Werner-Zwanziger, U., Shaw, J.L., So, C.
Format: Article
Language:English
Subjects:
Ab initio calculations
Algorithms
Chemical shielding
Computer Simulation
Elasticity
Gallium - analysis
Gallium - chemistry
Lead - analysis
Lead - chemistry
Magnetic Resonance Spectroscopy - methods
Materials Testing - methods
Models, Chemical
Nitrates - analysis
Nitrates - chemistry
Phosphines - analysis
Phosphines - chemistry
Shear Strength
Shear stress
Stress, Mechanical
Uniaxial stress
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Description
Summary:Experimental and ab initio results that demonstrate the effect of stress on the nuclear magnetic resonance spectra of materials are shown. The design of a cell that generates uniaxial compressive stress is presented, and results on gallium phosphide and lead nitrate single crystals that illustrate the observable results of the stress are shown. Tensors that relate stress and strain to changes in the chemical shielding tensors and the electric field gradient tensors are defined formally. The elements of these tensors are then computed by a density functional theory approach that makes use of planewaves and pseudopotentials. The experimental results are interpreted with the aid of the calculations. Extensions to spinning samples and to the interpretation of optical phenomena in materials are discussed.
ISSN:0926-2040
1527-3326
DOI:10.1016/j.ssnmr.2005.09.010