Zobrazeno 1 - 10
of 21
pro vyhledávání: '"Gui-Yang Huang"'
Publikováno v:
Journal of physics. Condensed matter : an Institute of Physics journal. 32(49)
Based on first-principles calculations, the binding energy of hydrogen atom to Y
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::b41d9158c373a77357bb0c235290886a
https://pubmed.ncbi.nlm.nih.gov/32914760
https://pubmed.ncbi.nlm.nih.gov/32914760
Publikováno v:
Computational Materials Science. 192:110365
The formation and binding energetics that control the nucleation behavior of Xe-vacancy defect clusters in uranium monocarbide (UC) is investigated via density functional theory (DFT) calculations. Based on previous work, assumptions on the effective
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::466a7ff4fd3bddbfd26841aadf084602
https://doi.org/10.1016/j.commatsci.2021.110365
https://doi.org/10.1016/j.commatsci.2021.110365
Publikováno v:
Computational Materials Science. 123:121-130
Based on first-principles calculations, the vacancy and self-interstitial formation energy in bcc-W are 3.19 eV and 9.97 eV. Binding energy between the dumbbell interstitials can be up to 2.29 eV. Binding energy for the first and second nearest neigh
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::fdd41bbeaee6096e029b22ce2ed9b59d
https://doi.org/10.1016/j.commatsci.2016.06.022
https://doi.org/10.1016/j.commatsci.2016.06.022
Publikováno v:
Journal of Nuclear Materials. 477:37-41
An interatomic pair potential for W Ne is developed for atomistic molecular dynamics simulations of neon implantation in tungsten. The new potential predicts point defect energies and binding energies of small clusters that are in good agreement with
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a275e2dedada73cfd4af4446815e95de
Publikováno v:
Journal of Nuclear Materials. 540:152339
The onset of breakaway irradiation growth in Zr and its alloys has been correlated with the nucleation and growth of faulted vacancy c-loops on basal planes. One theory for c-loop stabilization at high fluence is the reduction in stacking fault energ
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0a836eff9778c8b16993cb839e08ff46
https://doi.org/10.1016/j.jnucmat.2020.152339
https://doi.org/10.1016/j.jnucmat.2020.152339
Publikováno v:
Journal of Applied Physics. 128:145102
Based on density functional theory (DFT) calculations, we perform an extensive investigation of intrinsic point defects and Xe impurities in uranium monocarbide (UC). The DFT calculations involve both the conventional generalized gradient approximati
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::511b38de3c6739aaa900c6275b95d2c4
https://doi.org/10.1063/5.0021951
https://doi.org/10.1063/5.0021951
Autor:
Gui-Yang Huang, Brian D. Wirth
Publikováno v:
Journal of Applied Physics. 126:135105
The interfacial energies among α-Zr, ζ-, γ ′-, γ-, and δ-phase zirconium hydride have been calculated via first-principles calculations. Hydrogen biplane configurations of ζ and γ ′ are confirmed by binding energy calculations. Based on bi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::0cfb363cf435afa5a000fa33b272964e
https://doi.org/10.1063/1.5102176
https://doi.org/10.1063/1.5102176
Publikováno v:
Computer Physics Communications. 183:1749-1752
Based on a detailed check of the LDA + U and GGA + U corrected methods, we found that the transition energy levels depend almost linearly on the effective U parameter. GGA + U seems to be better than LDA + U, with effective U parameter of about 5.0 e
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::976c43a90e9312f25a8e8b202d69c547
https://doi.org/10.1016/j.cpc.2012.03.017
https://doi.org/10.1016/j.cpc.2012.03.017
Publikováno v:
Solid State Communications. 149:199-204
A comprehensive investigation of zinc vacancy and interstitial diffusion in ZnO has been performed using ab initio total energy calculations with both the local density approximation (LDA) and the generalized gradient approximation (GGA). Zinc inters
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3927a921b0cb09b011b956585b6d90a4
https://doi.org/10.1016/j.ssc.2008.11.016
https://doi.org/10.1016/j.ssc.2008.11.016
Publikováno v:
Physica B: Condensed Matter. 405:158-160
Based on comprehensive calculations of the transition energy levels for extensive dopant substitutional (H, Li, Na, K, Ag, B, Al, Ga, In, N, P, As, Sb, Bi, F, Cl, Br, I), we illustrate and check the validity of the first-principle calculations based
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c654a7efcbe436cb500547363a8503bf
https://doi.org/10.1016/j.physb.2009.08.045
https://doi.org/10.1016/j.physb.2009.08.045