71 citations · 246 across the 12 of their papers we have counts for
11 papers · 1 filter
Water dissociation on pristine low-index TiO2 surfaces
Zezhu Zeng, Felix Wodaczek, Keyang Liu +4
Water absorption and dissociation processes on pristine low-index TiO interfaces are important but poorly understood outside the well-studied anatase (101) and rutile (110). To…
Diamond formation from hydrocarbon mixtures in planets
Bingqing Cheng, Sebastien Hamel, Mandy Bethkenhagen
Hydrocarbon mixtures are extremely abundant in the Universe, and diamond formation from them can play a crucial role in shaping the interior structure and evolution of planets. Wit…
Same and interconvertible high-pressure ice phases
Aleks Reinhardt, Mandy Bethkenhagen, Federica Coppari +3
Most experimentally known high-pressure ice phases have a body-centred cubic (bcc) oxygen lattice. Our atomistic simulations show that, amongst these bcc ice phases, ices VII, VII'…
Onset of metallic transition in molecular liquid hydrogen
Jianqing Guo, Bingqing Cheng, Limei Xu +2
Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization,…
High-pressure phase behaviors of titanium dioxide revealed by a -learning potential
Jacob G. Lee, Chris J. Pickard, Bingqing Cheng
Titanium dioxide has been extensively studied in the rutile or anatase phases, while its high-pressure phases are less well understood, despite that many are thought to have intere…
Predicting the phase diagram of titanium dioxide with random search and pattern recognition
Aleks Reinhardt, Chris J. Pickard, Bingqing Cheng
Predicting phase stabilities of crystal polymorphs is central to computational materials science and chemistry. Such predictions are challenging because they first require searchin…