FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3216982457> ?p ?o ?g. }

• W3216982457 endingPage "27396" @default.
• W3216982457 startingPage "27385" @default.
• W3216982457 abstract "Carbon fiber (CF) is a promising lightweight alternative to steel and is of significant interest for energy applications. As CF continues to find new uses and is exposed to new external conditions, a noninvasive method of monitoring its structural integrity is critical. Raman spectroscopy is a commonly used method for this monitoring; however, it is highly inferential, and the interpretation of the data is not always straightforward. In this work, we perform density functional theory (DFT) calculations to investigate changes in the vibrational properties of CF structural units (i.e., graphene and graphite) caused by monovacancy and Dienes defects as a foundation for modeling more complex defects that move our model toward that of realistic CF. Using large computational supercells, we can understand how these defects change the electronic structure and vibrational properties of graphene and graphite for interdefect distances near those of the lower experimental limit. The monovacancy opens an electronic bandgap at the K point. Although no such electronic gap is opened by the Dienes defect, both defects introduce flat defect bands near the Fermi energy. The Dienes defect creates long-range deviations of the phonons, leading to substantial broadening of the highest frequency optical modes in the band structure compared to that of the pristine material. In contrast, the phonon changes caused by the monovacancy are short range, and only minor changes in the band structure or phonon density of states were observed. These findings can assist in the interpretation of experimental results by providing atomic-scale insight into key electronic and vibrational features." @default.
• W3216982457 created "2021-12-06" @default.
• W3216982457 creator A5050122684 @default.
• W3216982457 creator A5058526008 @default.
• W3216982457 creator A5072714672 @default.
• W3216982457 creator A5082697415 @default.
• W3216982457 date "2021-01-01" @default.
• W3216982457 modified "2023-10-06" @default.
• W3216982457 title "Computational investigations of Dienes defect- and vacancy-induced changes in the electronic and vibrational properties of carbon fiber structural units" @default.
• W3216982457 cites W1136492644 @default.
• W3216982457 cites W1609854014 @default.
• W3216982457 cites W1754932684 @default.
• W3216982457 cites W1966520136 @default.
• W3216982457 cites W1969570940 @default.
• W3216982457 cites W1998105507 @default.
• W3216982457 cites W1999660252 @default.
• W3216982457 cites W2003193361 @default.
• W3216982457 cites W2013417708 @default.
• W3216982457 cites W2020868140 @default.
• W3216982457 cites W2029664002 @default.
• W3216982457 cites W2030898002 @default.
• W3216982457 cites W2033757403 @default.
• W3216982457 cites W2036334583 @default.
• W3216982457 cites W2038554150 @default.
• W3216982457 cites W2038754799 @default.
• W3216982457 cites W2039106762 @default.
• W3216982457 cites W2039706511 @default.
• W3216982457 cites W2044308328 @default.
• W3216982457 cites W2049862697 @default.
• W3216982457 cites W2050404024 @default.
• W3216982457 cites W2052976411 @default.
• W3216982457 cites W2054682224 @default.
• W3216982457 cites W2058272047 @default.
• W3216982457 cites W2060009331 @default.
• W3216982457 cites W2061705912 @default.
• W3216982457 cites W2062557635 @default.
• W3216982457 cites W2064807075 @default.
• W3216982457 cites W2066931959 @default.
• W3216982457 cites W2080408699 @default.
• W3216982457 cites W2082073246 @default.
• W3216982457 cites W2082174079 @default.
• W3216982457 cites W2086820558 @default.
• W3216982457 cites W2087665867 @default.
• W3216982457 cites W2092794573 @default.
• W3216982457 cites W2092878624 @default.
• W3216982457 cites W2093536173 @default.
• W3216982457 cites W2101421045 @default.
• W3216982457 cites W2116590770 @default.
• W3216982457 cites W2116764844 @default.
• W3216982457 cites W2159795178 @default.
• W3216982457 cites W2179529855 @default.
• W3216982457 cites W2195159447 @default.
• W3216982457 cites W2266892080 @default.
• W3216982457 cites W2273701932 @default.
• W3216982457 cites W2315213751 @default.
• W3216982457 cites W2535579109 @default.
• W3216982457 cites W2556818994 @default.
• W3216982457 cites W2593179877 @default.
• W3216982457 cites W2703298506 @default.
• W3216982457 cites W2757338723 @default.
• W3216982457 cites W2776389375 @default.
• W3216982457 cites W2792380352 @default.
• W3216982457 cites W2864966937 @default.
• W3216982457 cites W2884605923 @default.
• W3216982457 cites W2886249949 @default.
• W3216982457 cites W2889433780 @default.
• W3216982457 cites W2921977518 @default.
• W3216982457 cites W2921990277 @default.
• W3216982457 cites W2965586477 @default.
• W3216982457 cites W2982149901 @default.
• W3216982457 cites W3025421722 @default.
• W3216982457 cites W3098478483 @default.
• W3216982457 cites W3099784790 @default.
• W3216982457 cites W3104248790 @default.
• W3216982457 cites W3158496776 @default.
• W3216982457 cites W3173370885 @default.
• W3216982457 doi "https://doi.org/10.1039/d1cp03930j" @default.
• W3216982457 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/34859811" @default.
• W3216982457 hasPublicationYear "2021" @default.
• W3216982457 type Work @default.
• W3216982457 sameAs 3216982457 @default.
• W3216982457 citedByCount "2" @default.
• W3216982457 countsByYear W32169824572023 @default.
• W3216982457 crossrefType "journal-article" @default.
• W3216982457 hasAuthorship W3216982457A5050122684 @default.
• W3216982457 hasAuthorship W3216982457A5058526008 @default.
• W3216982457 hasAuthorship W3216982457A5072714672 @default.
• W3216982457 hasAuthorship W3216982457A5082697415 @default.
• W3216982457 hasBestOaLocation W32169824572 @default.
• W3216982457 hasConcept C114221277 @default.
• W3216982457 hasConcept C120665830 @default.
• W3216982457 hasConcept C121332964 @default.
• W3216982457 hasConcept C147120987 @default.
• W3216982457 hasConcept C147597530 @default.
• W3216982457 hasConcept C152365726 @default.
• W3216982457 hasConcept C159467904 @default.
• W3216982457 hasConcept C159985019 @default.
• W3216982457 hasConcept C171250308 @default.

• next