113 citations · 557 across the 19 of their papers we have counts for
9 papers · 1 filter
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…
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…
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…
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…
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…