Calculation of the effect of intrinsic point defects and volume swelling in the nuclear magnetic resonance spectra of ZrSiO₄

First-Principles Calculation of NMR Parameters Using the Gauge Including Projector Augmented Wave Method: A Chemist’s Point of View

“…In addition, the effects of intrinsic point defects and volume swelling on the 17 O and 91 Zr spectra of ZrSiO 4 have also been calculated. 291 In this case, DFT optimized supercells were generated with the introduction of defects. The results predict that volume swelling in crystalline ZrSiO 4 should produce significant changes in the 17 O and 91 Zr chemical shifts toward higher values, whereas the 29 Si chemical shifts would be largely independent of the defect-induced swelling.…”

“…The authors then used the results to interpret the previously observed systematic decrease in 29 Si NMR chemical shifts (toward increasingly negative values) in the crystalline fraction of radiation-damaged zircon with increasing α-dose. In addition, the effects of intrinsic point defects and volume swelling on the 17 O and 91 Zr spectra of ZrSiO 4 have also been calculated . In this case, DFT optimized supercells were generated with the introduction of defects.…”

NMR Spectral Parameters in Graphene, Graphite, and Related Materials: Ab Initio Calculations and Experimental Results

“…Therefore, GIPAW is an ab initio method that allows the all-electron calculation of NMR chemical shifts using pseudopotentials. Due to its high accuracy, GIPAW has become a valuable tool for understanding and interpreting experimental NMR spectra, with numerous examples of its application for calculation of NMR parameters associated with several probe nuclei (including those with spin 1/2 as well as quadrupolar nuclei) in different types of materials. − The continuous improvement of computing capability and the availability of software packages implementing GIPAW calculations are factors that contribute to the expansion of the use of the method for the study of more realistic systems and incorporating important physical issues such as dynamical effects and structural disorder …”

Grid computing and molecular simulations: the vision of theeMinerals project

“…The scientific goal of the project is primarily to use grid-computing methods to facilitate simulations of environmental processes at a molecular level with increased levels of realism, achieved through being able to use larger samples, more complex systems, or through increased accuracy to better handle changes in chemical bonding [26]. The science applications concern issues such as nuclear waste encapsulation [16,17,27,28], adsorption of organic pollutants on soil particles [18,19], and surface processes, weathering and precipitation of minerals [29 -33]. The wider aim of the project is to develop a cross-institute collaborative infrastructure that can be used by the scientists to accomplish the scientific objectives [20].…”