Structural prediction of Fe-Mg-O compounds at super-Earth's pressures

MAGUS: machine learning and graph theory assisted universal structure searcher

(2023) Junjie Wang et al.   National Science Review

Structural transition and re-emergence of iron's total electron spin in (Mg,Fe)O at ultrahigh pressure

(2022) Han Hsu et al.   Nature Communications

Structure and motifs of iron oxides from 1 to 3 TPa

(2022) Feng Zheng et al.   Physical Review Materials

Iron-rich Fe–O compounds at Earth’s core pressures

(2022) Jin Liu et al.   Innovation(United States)

Phase Diagram and Structure Map of Binary Nanoparticle Superlattices from a Lennard-Jones Model

(2020) Shang Ren et al.   ACS Nano

Oxygen fugacities of extrasolar rocks: Evidence for an Earth-like geochemistry of exoplanets

(2019) Alexandra E. Doyle et al.   SCIENCE

Nitrogen-hydrogen-oxygen ternary phase diagram: New phases at high pressure from structural prediction

(2018) Jingming Shi et al.   PHYSICAL REVIEW MATERIALS

Penetrative Convection in Super-Earth Planets: Consequences of MgSiO3 Postperovskite Dissociation Transition and Implications for Super-Earth GJ 876 d

(2018) M. H. Shahnas et al.   JOURNAL OF GEOPHYSICAL RESEARCH-PLANETS

Mass-dependent dynamics of terrestrial exoplanets using ab initio mineral properties

(2018) A.P. van den Berg et al.   ICARUS

Advanced capabilities for materials modelling with Quantum ESPRESSO

(2017) P Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

‘Crystal Genes’ in Metallic Liquids and Glasses

(2016) Yang Sun et al.   Scientific Reports

Computational searches for iron oxides at high pressures

(2015) Gihan L Weerasinghe et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Spin Crossover in Ferropericlase from First-Principles Molecular Dynamics

(2015) E. Holmström et al.   PHYSICAL REVIEW LETTERS

Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures

(2015) Haiyang Niu et al.   Scientific Reports

Extrasolar Cosmochemistry

(2014) M. Jura et al.   Annual Review of Earth and Planetary Sciences

An adaptive genetic algorithm for crystal structure prediction

(2013) S Q Wu et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Novel stable compounds in the Mg–O system under high pressure

(2013) Qiang Zhu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Persistence and Eventual Demise of Oxygen Molecules at Terapascal Pressures

(2012) Jian Sun et al.   PHYSICAL REVIEW LETTERS

Two-stage dissociation in MgSiO3 post-perovskite

(2011) Koichiro Umemoto et al.   EARTH AND PLANETARY SCIENCE LETTERS

Crystal Structures and Exotic Behavior of Magnesium under Pressure

(2010) Peifang Li et al.   Journal of Physical Chemistry C

Atomistic cluster alignment method for local order mining in liquids and glasses

(2010) X. W. Fang et al.   PHYSICAL REVIEW B

QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials

(2009) Paolo Giannozzi et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Anomalous thermodynamic properties in ferropericlase throughout its spin crossover

(2009) Z. Wu et al.   PHYSICAL REVIEW B

Spin transition in (Mg,Fe)SiO3 perovskite under pressure

(2008) Koichiro Umemoto et al.   EARTH AND PLANETARY SCIENCE LETTERS