Zobrazeno 1 - 10
of 134
pro vyhledávání: '"M.I. Heggie"'
Autor:
T. Trevethan, M.I. Heggie
Publikováno v:
Computational Materials Science. 113:60-65
Molecular dynamics simulations of single crystal graphite have been performed, incorporating point and extended defect structures formed as a result of thermally annealed radiation damage. These AIREBO potential calculations have simulated the change
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8824497a3885f0a128c4e17006518e6e
https://doi.org/10.1016/j.commatsci.2015.11.012
https://doi.org/10.1016/j.commatsci.2015.11.012
Publikováno v:
Carbon. 62:256-262
Sulfur has several roles, desirable and undesirable, in graphitization. We perform density functional theory calculations within the local density approximation to define the structures and energetics of sulphur in graphite, including its interaction
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1107db16aae9d5220cb605bd9ef505be
https://doi.org/10.1016/j.carbon.2013.05.063
https://doi.org/10.1016/j.carbon.2013.05.063
Publikováno v:
Physical Review B. 90
Due to the layered nature of graphite, the migration and interaction of point defects in the graphite crystal structure are highly anisotropic, and it is usually assumed that individual mobile lattice vacancies are confined to diffuse on a single pla
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4baa962dd549a0c8348ff22aad8664b2
https://doi.org/10.1103/physrevb.90.174108
https://doi.org/10.1103/physrevb.90.174108
Autor:
M. Haugk, R. Jones, Sven Öberg, Th. Frauenheim, Patrick R. Briddon, J. Elsner, Rafael Gutierrez, M.I. Heggie
Publikováno v:
Philosophical Magazine Letters. 79:147-152
Local density-functional methods are used to examine the behaviour of O and O-related defect complexes at {1010}-type surfaces in GaN. We find that O has a tendency to segregate to the (1010) surface and we identify the gallium vacancy surrounded by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::83def8be69fb8385c8b3d0ceffba0968
https://doi.org/10.1080/095008399177525
https://doi.org/10.1080/095008399177525
Autor:
Christopher D. Latham, Patrick R. Briddon, I. Belabbas, G. Nouet, Mark Rayson, Jun Chen, M.I. Heggie
Publikováno v:
Modelling and Simulation in Materials Science and Engineering
Modelling and Simulation in Materials Science and Engineering, IOP Publishing, 2016, 24 (7), pp.075001. ⟨10.1088/0965-0393/24/7/075001⟩
Modelling and Simulation in Materials Science and Engineering, 2016, 24 (7), pp.075001. ⟨10.1088/0965-0393/24/7/075001⟩
Modelling and Simulation in Materials Science and Engineering, IOP Publishing, 2016, 24 (7), pp.075001. ⟨10.1088/0965-0393/24/7/075001⟩
Modelling and Simulation in Materials Science and Engineering, 2016, 24 (7), pp.075001. ⟨10.1088/0965-0393/24/7/075001⟩
We have performed first principles simulations, based on density functional theory (DFT), to investigate the core properties of the basal a -type screw dislocation in wurtzite gallium nitride. Our calculations demonstrate that the fully coordinated s
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::65227bc3467dcf04e814b2c6d1720818
https://doi.org/10.1088/0965-0393/24/7/075001
https://doi.org/10.1088/0965-0393/24/7/075001
Autor:
L. Reining, M. Amato, Katia March, Mathieu Kociak, Romain Bourrellier, Alberto Zobelli, C. Giorgetti, O. Stéphan, Luiz H. G. Tizei, M.I. Heggie, A. Gloter, Sophie Meuret
Publikováno v:
Microscopy and Microanalysis. 20:1746-1747
Within the latest years number of layered materials at reduced dimensions have demonstrated remarkable optical properties. However most studies focused on perfect system and the role of defects as optical active centers remain still largely unexplore
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::70192a792b17d3eaf6ec4d6fedffd014
https://doi.org/10.1017/s1431927614010460
https://doi.org/10.1017/s1431927614010460
Autor:
Patrick R. Briddon, T. Trevethan, Christopher D. Latham, Mark Rayson, M.I. Heggie, A.J. McKenna
Publikováno v:
Journal of Physics: Condensed Matter. 27:316301
In this work, the ability of methods based on empirical potentials to simulate the effects of radiation damage in graphite is examined by comparing results for point defects, found using ab initio calculations based on density functional theory (DFT)
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d9645961c2dc38455ad65ceeec1ae8fc
https://doi.org/10.1088/0953-8984/27/31/316301
https://doi.org/10.1088/0953-8984/27/31/316301
Autor:
M.I. Heggie, Th. Frauenheim, Rafael Gutierrez, M. Haugk, R. Jones, J. Elsner, Sven Öberg, Patrick R. Briddon
Publikováno v:
Applied Physics Letters. 73:3530-3532
Local density–functional methods are used to examine the behavior of O and O-related defect complexes on the walls of nanopipes in GaN. We find that O has a tendency to segregate to the (1010) surface and identify the gallium vacancy surrounded by
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::01f0076e05301c86ca358dd4bd4a6fce
https://doi.org/10.1063/1.122826
https://doi.org/10.1063/1.122826