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Published in 2017 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2017.11.083
Abstract: Abstract Using Ab-initio calculations, we investigate the destabilizing effects of co-doped MgH 2 with Li and TM (Sc, Ti, V, Cr, Y, Zr, Nb, Mo). The calculations are performed using the all-electron full-potential local-orbital minimum-basis…
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Keywords:
substitution mgh;
mgh;
double substitution;
heat formation ... See more keywords
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Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2020.128934
Abstract: Abstract It is of great significance to balance energy capability and molecular stability via structural modulation. By combining of oxygen-rich fluorodinitromethyl moiety and nitrogen-rich tetrazole ring, a superior energetic material, 3-(1H-tetrazol-5-yl)-4-fluorodinitromethylfuroxan (FTFO), was synthesized and…
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Keywords:
oxygen;
oxygen balance;
high heat;
good oxygen ... See more keywords
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Published in 2019 at "Advances in Cement Research"
DOI: 10.1680/jadcr.18.00128
Abstract: The heat of formation of ye'elimite Ca4Al6O12.SO4 was calculated using density functional theory (DFT). The crystallographic ground state of ye'elimite is the orthorhombic Pcc2 modification in agre...
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Keywords:
elimite ca4al6o12;
density functional;
heat formation;
ca4al6o12 so4 ... See more keywords