Shu Huang Ryan Kerr Samuel Murphy Mark R. Gilbert Jaime Marian
We present a numerical model to predict oxide scale growth on tungsten surfaces under exposure to oxygen at high temperatures. The model captures the formation of four thermodynamically-compatible oxide sublayers, WO2, WO2.72, WO2.9, and WO3, on top of the metal substrate. Oxide layer growth is simulated by tracking the oxide/oxide and oxide/metal …
PreprintMegha Sanjeev Mark R. Gilbert Samuel T. Murphy
The high anisotropy in the thermal conductivity of lithium metatitanate, Li2TiO3, is shown using the classical simulation method of Molecular Dynamics (MD). The thermal conductivity along the z-direction is markedly lower than that in x and y. This characteristic could be exploited to favourably adjus…
Preprint PurchaseR.G. Abernethy J.S.K.-L. Gibson A. Giannattasio J.D. Murphy O. Wouters S. Bradnam L.W. Packer M.R. Gilbert M. Klimenkov M. Rieth H.-C. Schneider C.D. Hardie S.G. Roberts D.E.J. Armstrong
Only limited data exist on the effect of neutron irradiation on the brittle to ductile transition (BDT) in tungsten. This work investigates the increase in brittle to ductile transition temperature (BDTT) following neutron irradiation to 1.67 displacements per atom, using four-point bend tests over a range of temperatures (623 – 1173 K) and strai…
Preprint PublishedR. Darkins D. M. Duffy P.-W. Ma S. T. Murphy
Ultrafast irradiation can drive the electrons in a material out of thermal equilibrium with the nuclei, producing hot, transient electronic states that modify the interatomic potential energy surface. We present, for the first time, a rigorous formulation of two-temperature molecular dynamics that can accommodate these electronic effects in the fo…
Preprint Published