Brian Boates

Contact information:

Lawrence Livermore National Laboratory
7000 East Avenue, L-413
Livermore, CA 94550
email: boates at llnl dot gov


  • Ph.D. 2013, Dalhousie University, Department of Physics


I use density functional theory (DFT) and molecular dynamics (among other advanced first-principles methods) to study the behavior of light elements under extreme pressures and temperatures. In my work, I have identified several new phase transitions in dense fluids and solids with significant implications for how certain materials interact and evolve within planets. Specifically, I have worked extensively on the phase diagrams and thermodynamic stability of N2, CO2, MgSiO3, and MgO. I also work on developing new methods to predict crystalline phases and evaluate free energies of solids and liquids at finite-temperature.

Recent publications:

  • B. Boates & S.A. Bonev, “Demixing instability in dense molten MgSiO3 and the phase diagram of MgO” Physical Review Letters 110, 135504 (2013).

  • B. Boates, A.M. Teweldeberhan, & S.A. Bonev, “Stability of dense liquid carbon dioxide” Proc. Nat. Acad. Sci. 109, 14808 (2012). Featured in “This week in PNAS”

  • B. Boates & S.A. Bonev, “Electronic and structural properties of dense liquid and amorphous nitrogen” Physical Review B 83, 174114 (2011).

  • B. Boates, S. Hamel, E. Schwegler, & S.A. Bonev, “Structural and optical properties of liquid CO2 for pressures up to 1 terapascal” The Journal of Chemical Physics 134, 064504 (2011).

  • B. Boates & S.A. Bonev, “First-order liquid-liquid phase transition in compressed nitrogen” Physical Review Letters 102, 015701 (2009).