170 citations · 599 across the 10 of their papers we have counts for
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Hydrogen dissociation on the Mg(0001) surface from quantum Monte Carlo calculations
M. Pozzo, D. Alfe`
We have used diffusion Monte Carlo (DMC) simulations to calculate the energy barrier for H dissociation on the Mg(0001) surface. The calculations employ pseudopotentials and sy…
Hydrogen Dissociation and Diffusion on Transition Metal(=Ti,Zr,V,Fe,Ru,Co,Rh,Ni,Pd,Cu,Ag)-doped Mg(0001) Surfaces
Monica Pozzo, Dario Alfe`
The kinetics of hydrogen absorption by magnesium bulk is affected by two main activated processes: the dissociation of the H molecule and the diffusion of atomic H into the bul…
Comment on 'Molybdenum at High Pressure and Temperature: Melting from Another Solid Phase'
C. Cazorla, D. Alfè, M. J. Gillan
There has been a major controversy over the past seven years about the high-pressure melting curves of transition metals. Static compression (diamond-anvil cell: DAC) experiments u…
Zero-temperature generalized phase diagram of the 4d transition metals under pressure
C. Cazorla, D. Alf`e, M. J. Gillan
We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4 series of transition metals from Y to P…
Structural properties and enthalpy of formation of magnesium hydride from quantum Monte Carlo calculations
M. Pozzo, D. Alfè
We have used diffusion Monte Carlo (DMC) calculations to study the structural properties of magnesium hydride (MgH), including the pressure-volume equation of state, the cohesi…
Hydrogen Dissociation and Diffusion on Ni and Ti -doped Mg(0001) Surfaces
M. Pozzo, D. Alfè, A. Amieiro +2
It is well known, both theoretically and experimentally, that alloying MgH with transition elements can significantly improve the thermodynamic and kinetic properties for H…