Effect of active Ti element on the bonding characteristic of the Ag(111)/α-Al2O3(0001) interface by using first principle calculation
Sign Up to like & getrecommendations! Published in 2020 at "Ceramics International"
DOI: 10.1016/j.ceramint.2019.10.301
Abstract: Abstract The Ti active element is of significant importance in brazing Al2O3 using Ag-based filler metals. In this paper, first-principle calculation was used to study the diffusion and reaction mechanism of Ti element at the… read more here.
Keywords: first principle; principle calculation; al2o3; active element ... See more keywords
Experimental and first principle calculation study on titanium, zirconium and aluminum oxides in promoting ferrite nucleation
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Alloys and Compounds"
DOI: 10.1016/j.jallcom.2018.01.157
Abstract: Abstract Double thermal diffusion bonding experiment, electron probe microstructure analysis and first principle calculation were used to investigate the potency of titanium, zirconium and aluminum oxides in steels in promoting ferrite formation. Oxides studied here… read more here.
Keywords: first principle; principle calculation; titanium zirconium; ferrite nucleation ... See more keywords
First principle calculation of helium in La 2 Zr 2 O 7 : Effects on structural, electronic properties and radiation tolerance
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DOI: 10.1016/j.jnucmat.2017.12.024
Abstract: Abstract First principle calculations based on density functional theory have been employed to study structural effects of trapping helium in La 2 Zr 2 O 7 pyrochlore. Lattice swelling and the distortion of unit cell… read more here.
Keywords: first principle; principle calculation; effects structural; calculation helium ... See more keywords
First-Principle Calculation on Inelastic Electron Scattering in Diamond and Graphite
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DOI: 10.3390/ma15093315
Abstract: In this work, we consider the inelastic scattering of incident electrons as a key process for analyzing the significant differences in secondary electron (SE) emission between diamond and graphite. Dielectric functions and energy- and momentum-dependent… read more here.
Keywords: principle calculation; diamond graphite; first principle; electron ... See more keywords