14 citations · 30 across the 9 of their papers we have counts for
7 papers · 1 filter
Direct in situ determination of the surface area and structure of deposited metallic lithium within lithium metal batteries using ultra small and small angle neutron scattering
Christophe Didier, Elliot P. Gilbert, Jitendra Mata +1
Despite being the major cause of battery safety issues and detrimental performance, a comprehensive growth mechanism for metallic lithium deposited at electrode surfaces in lithium…
High-resolution diffraction reveals magnetoelastic coupling and coherent phase separation in tetragonal CuMnAs
Manohar H. Karigerasi, Kisung Kang, Jeffrey Huang +6
Tetragonal CuMnAs was the first antiferromagnet where reorientation of the Néel vector was reported to occur by an inverse spin galvanic effect. A complicating factor in the format…
Structural and phase evolution in USi during steam corrosion
Jiatu Liu, Patrick A. Burr, Joshua T. White +7
USi nuclear fuel is corroded in deuterated steam with in situ neutron diffraction. Density functional theory is coupled with rigorous thermodynamic description of the hydri…
Novel K Rattling: A New Route to Thermoelectric Materials?
Elvis Shoko, Y. Okamoto, Gordon J Kearley +2
We have performed ab initio molecular dynamics (MD) simulations to study the alkali-metal dynamics in the Al-doped (KAl0.33W1.67O6 and RbAl0.33W1.67O6) and undoped (KW2O6 and RbW2O…
Novel Rattling of K Atoms in Aluminium-Doped Defect Pyrochlore Tungstate
Elvis Shoko, Gordon J Kearley, Vanessa K Peterson +5
Rattling dynamics have been identified as fundamental to superconductivity in defect pyrochlore osmates and aluminium vanadium intermetallics, as well as low thermal conductivity i…
Temperature Dependence of Alkali-Metal Rattling Dynamics in the β-Pyrochlores, AOs2O6 (A = K, Rb, Cs), from MD Simulation
Elvis Shoko, Vanessa K Peterson, Gordon J Kearley
We investigate the temperature response of the alkali-metal rattling modes in β-pyrochlores, AOs2O6 (A = K, Rb, Cs), from the results of ab initio molecular dynamics (MD) simulatio…
Towards a Mechanism of Rattler Coupling in the β-Pyrochlores AOs2O6 (A = K, Rb, Cs)
E. Shoko, V. K. Peterson, G. J. Kearley
We have applied ab initio molecular dynamics (MD) simulations to study metal-metal coupling on the alkali-metal sublattice in the β-pyrochlore osmates, AOs2O6 (A = K, Rb, Cs) at 30…