113 citations · 557 across the 19 of their papers we have counts for
19 papers
Nature of the bonded-to-atomic transition in liquid silica to TPa pressures
Shuai Zhang, Miguel A. Morales, Raymond Jeanloz +3
First-principles calculations and analysis of the thermodynamic, structural, and electronic properties of liquid SiO characterize the bonded-to-atomic transition at 0.1--1.6 TP…
Structural Motifs and Bonding in Two Families of Boron Structures Predicted at Megabar Pressures
Katerina P. Hilleke, Eva Zurek, Tadashi Ogitsu +1
The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure s…
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…
Benchmarking boron carbide equation of state using computation and experiment
Shuai Zhang, Michelle C. Marshall, Lin H. Yang +13
Boron carbide (BC) is of both fundamental scientific and practical interest in inertial confinement fusion (ICF) and high energy density physics experiments. We report the resu…
Crystal and Electronic Structure of GaTaSe From First-Principle Calculations
Shuai Zhang, Tiantian Zhang, Hongshan Deng +3
GaTaSe belongs to the lacunar spinel family. Its crystal structures is still a puzzle though there have been intensive studies on its novel properties, such as the Mott ins…
Comparison of ablators for the polar direct drive exploding pusher platform
Heather D. Whitley, G. Elijah Kemp, Charles Yeamans +36
We examine the performance of pure boron, boron carbide, high density carbon, and boron nitride ablators in the polar direct drive exploding pusher (PDXP) platform. The platform us…
Phase transformation in boron under shock compression
Shuai Zhang, Heather D. Whitley, Tadashi Ogitsu
Using first-principles molecular dynamics, we calculated the equation of state and shock Hugoniot of various boron phases. We find a large mismatch between Hugoniots based on exist…
Magnesium Oxide at Extreme Temperatures and Pressures Studied with First-Principles Simulations
François Soubiran, Felipe González-Cataldo, Kevin P. Driver +2
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of ma…
Equation of state of warm-dense boron nitride combining computation, modeling, and experiment
Shuai Zhang, Amy Lazicki, Burkhard Militzer +18
The equation of state (EOS) of materials at warm dense conditions poses significant challenges to both theory and experiment. We report a combined computational, modeling, and expe…
Theoretical and experimental investigation of the equation of state of boron plasmas
Shuai Zhang, Burkhard Militzer, Michelle C. Gregor +11
We report a theoretical equation of state (EOS) table for boron across a wide range of temperatures (5.110-5.210 K) and densities (0.25-49 g/cm), and ex…
Ab initio Simulations of Superionic H2O, H2O2, and H9O4 Compounds
Burkhard Militzer, Shuai Zhang
Using density functional molecular dynamics simulations, we study the behavior of different hydrogen-oxygen compounds at megabar pressures and several thousands of degrees Kelvin w…
Path integral Monte Carlo simulations of dense carbon-hydrogen plasmas
Shuai Zhang, Burkhard Militzer, Lorin X. Benedict +3
Carbon-hydrogen plasmas and hydrocarbon materials are of broad interest to laser shock experimentalists, high energy density physicists, and astrophysicists. Accurate equations of…
First-principles Equation of State and Shock Compression Predictions of Warm Dense Hydrocarbons
Shuai Zhang, Kevin P. Driver, François Soubiran +1
We use path integral Monte Carlo and density functional molecular dynamics to construct a coherent set of equation of state for a series of hydrocarbon materials with various C:H r…
Properties of hydrogen, helium, and silicon dioxide mixtures in giant planet interiors
François Soubiran, Burkhard Militzer, Kevin P. Driver +1
Recent observations of Jupiter and Saturn provided by spacecraft missions, such as Juno and Cassini, compel us to revise and improve our models of giant planet interiors. Even thou…
Equation of state and shock compression of warm dense sodium - a first-principles study
Shuai Zhang, Kevin Driver, François Soubiran +1
As one of the simple alkali metals, sodium has been of fundamental interest for shock physics experiments, but knowledge of its equation of state (EOS) in hot, dense regimes is not…
First-Principles Equation of State and Electronic Properties of Warm Dense Oxygen
K. P. Driver, F. Soubiran, Shuai Zhang +1
We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our s…
High-pressure, temperature elasticity of Fe- and Al-bearing MgSiO3: implications for the Earth's lower mantle
Shuai Zhang, Sanne Cottaar, Tao Liu +2
Fe and Al are two of the most important rock-forming elements other than Mg, Si, and O. Their presence in the lower mantle's most abundant minerals, MgSiO_3 bridgmanite, MgSiO_3 po…
H4O and other hydrogen-oxygen compounds at giant-planet core pressures
Shuai Zhang, Hugh Wilson, Kevin Driver +1
Water and hydrogen at high pressure make up a substantial fraction of the interiors of giant planets. Using ab initio random structure search methods we investigate the ground-stat…