Stress, strain, and NMR

• 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
• ISSN: 0926-2040; 1527-3326
• DOI: 10.1016/j.ssnmr.2005.09.010

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.