Influences of pressure on structural and electronic properties of four types of HMX
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-019-3947-1
Abstract: The crystal and electronic structures of four polymorphs of octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) from 0 to 30 GPa were investigated by using density functional theory. The obtained structural parameters based on the GGA-PBE+TS calculations are in agreement with… read more here.
Keywords: structural electronic; influences pressure; four types; types hmx ... See more keywords
High pressure structural investigations on K2Zr(PO4)2
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Solid State Chemistry"
DOI: 10.1016/j.jssc.2019.05.005
Abstract: Abstract High pressure behavior of K2Zr(PO4)2 has been investigated using combined Raman spectroscopy, x-ray diffraction and first principles calculations. Our studies show that the ambient trigonal phase (P 3 ¯ ) is stable only up… read more here.
Keywords: structural investigations; k2zr po4; high pressure; pressure structural ... See more keywords
Defect Perovskites under Pressure: Structural Evolution of Cs2SnX6 (X = Cl, Br, I)
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.8b08449
Abstract: The application of pressure on halide perovskite materials provides key insights into their structural properties and the collective motions of their basic structural units. Here, we use synchrotron X-ray diffraction and Raman spectroscopy measurements combined… read more here.
Keywords: evolution cs2snx6; perovskites pressure; structural evolution; pressure structural ... See more keywords
Probing High-Pressure Structural Evolution in Polyurea with In Situ Energy-Dispersive X-ray Diffraction and Molecular Dynamics Simulations
Sign Up to like & getrecommendations! Published in 2021 at "Macromolecules"
DOI: 10.1021/acs.macromol.0c02266
Abstract: Polyurea, an elastomer with a phase-segregated microstructure, has been proven as an effective coating in defense applications. To gain a more complete understanding of the high-pressure atomic-lev... read more here.
Keywords: high pressure; pressure structural; evolution polyurea; pressure ... See more keywords
In Situ High Pressure Structural Investigation of Sm-Doped Ceria
Sign Up to like & getrecommendations! Published in 2020 at "Energies"
DOI: 10.3390/en13071558
Abstract: As a result of the lattice mismatch between the oxide itself and the substrate, the high-pressure structural properties of trivalent rare earth (RE)-doped ceria systems help to mimic the compressive/tensile strain in oxide thin films.… read more here.
Keywords: situ high; structural investigation; doped ceria; high pressure ... See more keywords
The High-Pressure Structural Evolution of Olivine along the Forsterite–Fayalite Join
Sign Up to like & getrecommendations! Published in 2019 at "Minerals"
DOI: 10.3390/min9120790
Abstract: Structural refinements from single-crystal X-ray diffraction data are reported for olivine with a composition of Fo100 (forsterite Mg2SiO4, synthetic), Fo80 and Fo62 (~Mg1.6Fe0.4SiO4 and ~Mg1.24Fe0.76SiO4, both natural) at room temperature and high pressure to ~8… read more here.
Keywords: evolution olivine; olivine along; structural evolution; high pressure ... See more keywords