830 citations · 6k across the 97 of their papers we have counts for
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Electride behavior at high pressure in silicon and other elements in solid and liquid phases
Salma Ahmed, Felipe González-Cataldo, Victor Naden Robinson +1
Electrides are materials in which some of the electrons are localized at the interstitial sites rather than around the atoms or along atomic bonds. Most elemental electrides are ei…
Superconductivity in Dilute Hydrides of Ammonia under Pressure
Xiaoyu Wang, Nisha Geng, Kyla de Villa +2
In the last decade, there has been great progress in predicting and synthesizing polyhydrides that exhibit superconductivity when squeezed. Dopants allow these compounds to become…
Model of Ramp Compression of Diamond from Ab Initio Simulations
F. González-Cataldo, B. K. Godwal, Kevin Driver +2
Ramp compression experiments characterize high-pressure states of matter at temperatures well below those present in shock compression. However, because temperature is typically no…
High Pressure Phase Diagram of Beryllium from \emph{Ab Initio} Free Energy Calculations
Jizhou Wu, Felipe Gonzalez, Burkhard Militzer
We use first principles molecular dynamics simulations coupled to the thermodynamic integration method to study the hcp-bcc transition and melting of beryllium up to a pressure of…
First-Principles Equation of State Database for Warm Dense Matter Computation
Burkhard Militzer, Felipe Gonzalez-Cataldo, Shuai Zhang +2
We put together a first-principles equation of state (FPEOS) database for matter at extreme conditions by combining results from path integral Monte Carlo and density functional mo…
Nonideal Mixing Effects in Warm Dense Matter Studied with First-Principles Computer Simulations
Burkhard Militzer, Felipe Gonzalez-Cataldo, Shuai Zhang +3
We study nonideal mixing effects in the regime of warm dense matter (WDM) by computing the shock Hugoniot curves of BN, MgO, and MgSiO_3. First, we derive these curves from the equ…