284 citations · 3.1k across the 93 of their papers we have counts for
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Effect of strain and temperature on the threshold displacement energy in body-centered cubic iron
Benjamin Beeler, Mark Asta, Peter Hosemann +1
The threshold displacement energy (TDE) is the minimum amount of kinetic energy required to displace an atom from its lattice site. The magnitude of the TDE displays significant va…
Effects of applied strain on radiation damage generation in body-centered cubic iron
Benjamin Beeler, Mark Asta, Peter Hosemann +1
Radiation damage in body-centered cubic (BCC) Fe has been extensively studied by computer simulations to quantify effects of temperature, impinging particle energy, and the presenc…
First-principles study of luminescence in Eu-doped inorganic scintillators
A. Chaudhry, R. Boutchko, S. Chourou +3
Luminescence in Eu activated materials corresponds to a transition from an excited state where the lowest Eu 5 level is filled with one electron (often called the (Eu$^{2…
Application of the G-JF Discrete-Time Thermostat for Fast and Accurate Molecular Simulations
Niels Grønbech-Jensen, Natha Robert Hayre, Oded Farago
A new Langevin-Verlet thermostat that preserves the fluctuation-dissipation relationship for discrete time steps, is applied to molecular modeling and tested against several popula…
Interatomic potentials for mixed oxide (MOX) nuclear fuels
Pratyush Tiwary, Axel van de Walle, Byoungseon Jeon +1
We extend our recently developed interatomic potentials for UO_{2} to the mixed oxide fuel system (U,Pu,Np)O_{2}. We do so by fitting against an extensive database of ab initio res…
First-principles studies of Ce-doped RE2M2O7 (RE=Y,La;M=Ti,Zr,Hf): A class of non-scintillators
A. Chaudhry, A. Canning, R. Boutchko +3
Lanthanum and yttrium compounds with composition RE2M2O7 (RE=Y, La; M = Ti, Zr, Hf) have high density and high Z and can be doped with Ce onto the La and Y sites. This makes these…