Zobrazeno 1 - 10
of 846
pro vyhledávání: '"Grimes, R"'
Publikováno v:
Journal of Applied Physics; 4/28/2024, Vol. 135 Issue 16, p1-12, 12p
Publikováno v:
In Energy 15 April 2023 269
Publikováno v:
Acta Cryst. (2016) B72, 277-280
There has been considerable controversy regarding the structure of TiBe$_{12}$, which is variously reported as hexagonal and tetragonal. Lattice dynamics simulations based on density functional theory show the tetragonal phase space group $I4/mmm$ to
Externí odkaz:
http://arxiv.org/abs/1603.04501
Publikováno v:
Journal of Applied Physics 117, 084901 (2015)
Atomic scale computer simulations using density functional theory were used to investigate the behaviour of tin in the tetragonal phase oxide layer on Zr-based alloys. The $Sn_{Zr}^{\times}$ site defect was shown to be dominant across most oxygen par
Externí odkaz:
http://arxiv.org/abs/1502.06883
Autor:
Burr, P. A., Wenman, M. R., Gault, B., Moody, M. P., Ivermark, M., Rushton, M. J. D., Preuss, M., Edwards, L., Grimes, R. W.
Publikováno v:
Journal of Nuclear Materials, 467 (2015) 320-331
To understand the mechanisms by which Fe and Cr additions increase the corrosion rate of irradiated Zr alloys, a combination of experimental (atom probe tomography, x-ray diffraction and thermoelectric power measurements) and modelling (density funct
Externí odkaz:
http://arxiv.org/abs/1501.06732
Autor:
Lumley, S. C., Grimes, R. W., Murphy, S. T., Burr, P. A., Chroneos, A., Chard-Tucke, P. R., Wenman, M. R.
Publikováno v:
Acta Mater. 79 (2014) 351-362
The thermodynamics of H/{\alpha}-Zr solid solution and zirconium hydride phases were studied using density functional theory. Disorder in {\zeta}, {\gamma} and {\delta} hydrides and solid solutions were modelled using a statistically significant numb
Externí odkaz:
http://arxiv.org/abs/1401.5637
Publikováno v:
Cossorion Science 69 (2013) 1-4
Ab-initio computer simulations have been used to predict the energies associated with the accommodation of H atoms at interstitial sites in {\alpha}, {\beta}-Zr and Zr.M intermetallics formed with common alloying additions (M = Cr, Fe, Ni). Intermeta
Externí odkaz:
http://arxiv.org/abs/1307.7616
Publikováno v:
J Nucl. Mater. 443 (2013), 502-506
The enthalpies of solution of H in Zr binary intermetallic compounds formed with Cu, Cr, Fe, Mo, Ni, Nb, Sn and V were calculated by means of density functional theory simulations and compared to that of H in {\alpha}-Zr. It is predicted that all Zr-
Externí odkaz:
http://arxiv.org/abs/1307.7617
Publikováno v:
In International Journal of Heat and Fluid Flow February 2016 57:48-57
Publikováno v:
Metals & Materials International; Sep2023, Vol. 29 Issue 9, p2597-2604, 8p