First‐Principles to Explore the Pressure on the Structural, Mechanical, Electronic Structure and Thermodynamic Properties of Nb2C
Sign Up to like & getrecommendations! Published in 2025 at "International Journal of Quantum Chemistry"
DOI: 10.1002/qua.70040
Abstract: Nb2C has attracted particular attention in the field of elevated temperature, wear resistance, and corrosion resistance, owing to its unique physical and chemical properties. Currently, fewer efforts have been devoted to the exploration of its… read more here.
Keywords: structural mechanical; pressure structural; mechanical electronic; first principles ... See more keywords
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)
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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
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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
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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
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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