50 citations · 80 across the 5 of their papers we have counts for
5 papers
Tailoring negative pressure by crystal defects: Crack induced hydride formation in Al alloys
A. Tehranchi, P. Chakraborty, M. L. Freixes +4
Climate change motivates the search for non-carbon-emitting energy generation and storage solutions. Metal hydrides show promising characteristics for this purpose. They can be fur…
Segregation--Assisted Spinodal and Transient Spinodal Phase Separation at Grain Boundaries
Reza Darvishi Kamachali, Alisson Kwiatkowski da Silva, Eunan McEniry +4
Segregation to grain boundaries affects their cohesion, corrosion and embrittlement and plays a critical role in heterogeneous nucleation. In order to quantitatively study segregat…
Linear-scaling electronic structure theory: Electronic temperature in the Kernel Polynomial Method
Eunan J. McEniry, Ralf Drautz
Linear-scaling electronic structure methods based on the calculation of moments of the underlying electronic Hamiltonian offer a computationally efficient and numerically robust sc…
Optimized Orthogonal Basis Tight Binding. Application to Iron
Georg K. H. Madsen, Eunan J. McEniry, Ralf Drautz
The formal link between the linear combination of atomic orbitals approach to density functional theory and two-center Slater-Koster tight-binding models is used to derive an ortho…
Inelastic quantum transport: the self-consistent Born approximation and correlated electron-ion dynamics
Eunan J. McEniry, Thomas Frederiksen, Tchavdar N. Todorov +2
A dynamical method for inelastic transport simulations in nanostructures is compared with a steady-state method based on non-equilibrium Green's functions. A simplified form of the…