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Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching
Bonan Zhu, Ziheng Lu, Chris J. Pickard +1
The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode…
Navigating the Ti-C-O and Al-C-O ternary systems through theory-driven discovery
Joseph R. Nelson, Richard J. Needs, Chris J. Pickard
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-releva…
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…
Visualising energy landscapes through manifold learning
Benjamin W. B. Shires, Chris J. Pickard
Energy landscapes provide a conceptual framework for structure prediction, and a detailed understanding of their topological features is necessary to develop efficient methods for…
Structure and vibrational properties of methane up to 71 GPa
Maxim Bykov, Elena Bykova, Chris J. Pickard +4
Single-crystal synchrotron X-ray diffraction, Raman spectroscopy, and first principles calculations have been used to identify the structure of the high-pressure (HP) phase of mole…
The first-principles phase diagram of monolayer nanoconfined water
Venkat Kapil, Christoph Schran, Andrea Zen +3
Water in nanoscale cavities is ubiquitous and of central importance to everyday phenomena in geology and biology. However, the properties of nanoscale water can be remarkably diffe…