Exploring Metastable Phases During Lithiation of Organic Battery Electrode Materials
Sign Up to like & getrecommendations! Published in 2022 at "Chemsuschem"
DOI: 10.1002/cssc.202200354
Abstract: Abstract In this work, the Li‐ion insertion mechanism in organic electrode materials is investigated through the lens of atomic‐scale models based on first‐principles theory. Starting with a structural analysis, the interplay of density functional theory… read more here.
Keywords: electrode materials; exploring metastable; phases lithiation; metastable phases ... See more keywords
Metastable phases, phase transformation and properties of AlAs based on first-principle study
Sign Up to like & getrecommendations! Published in 2017 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2016.11.052
Abstract: Abstract By utilizing an evolutionary methodology on crystal structure search, we propose three new metastable phases for aluminum arsenide (AlAs) as follows: (1) a P6422 symmetric structure (hP6-AlAs), (2) a C222 symmetric structure (oC12-AlAs), and… read more here.
Keywords: first principle; oc12 hp6; hp6 alas; metastable phases ... See more keywords
Unlocking the metastable phases and mechanisms in the dehydrogenation process of titanium hydride
Sign Up to like & getrecommendations! Published in 2020 at "Materials Characterization"
DOI: 10.1016/j.matchar.2020.110128
Abstract: Abstract There are many advantages of using titanium hydride (TiH2) as a starting material for the fabrication of titanium products. However, a thorough understanding of the dehydrogenation process in the fabrication is crucial to ensure… read more here.
Keywords: titanium hydride; metastable phases; dehydrogenation process; titanium ... See more keywords