Pressure-Driven Structural Phase Transitions and Superconductivity of Ternary Hydride MgVH6

Chemically Tuning Stability and Superconductivity of P–H Compounds

(2020) Xue Li et al.   Journal of Physical Chemistry Letters

Structure-strength relations of distinct MoN phases from first-principles calculations

(2020) Cheng Lu et al.   Physical Review Materials

Indentation-strain stiffening in tungsten nitrides: Mechanisms and implications

(2020) Cheng Lu et al.   Physical Review Materials

Elucidating Stress–Strain Relations of ZrB12 from First-Principles Studies

(2020) Cheng Lu et al.   Journal of Physical Chemistry Letters

High-temperature superconductivity in ternary clathrate YCaH12 under high pressures

(2019) Hui Xie et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Route to a Superconducting Phase above Room Temperature in Electron-Doped Hydride Compounds under High Pressure

(2019) Ying Sun et al.   PHYSICAL REVIEW LETTERS

Pressure-Stabilized Superconductive Ionic Tantalum Hydrides

(2017) Quan Zhuang et al.   INORGANIC CHEMISTRY

Superconductivity of Pressure-Stabilized Vanadium Hydrides

(2017) Xiaofeng Li et al.   INORGANIC CHEMISTRY

Thermodynamic Properties of Vanadium

(2017) J. W. Arblaster   JOURNAL OF PHASE EQUILIBRIA AND DIFFUSION

Investigation of superconductivity in compressed vanadium hydrides

(2017) Quan Zhuang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Prediction of superconducting ternary hydride MgGeH6: from divergent high-pressure formation routes

(2017) Yanbin Ma et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Hydrogen Clathrate Structures in Rare Earth Hydrides at High Pressures: Possible Route to Room-Temperature Superconductivity

(2017) Feng Peng et al.   PHYSICAL REVIEW LETTERS

Structure and Electronic Properties of Fe2SH3 Compound under High Pressure

(2016) Shoutao Zhang et al.   INORGANIC CHEMISTRY

Crystal Structure and Superconductivity of PH3 at High Pressures

(2016) Hanyu Liu et al.   Journal of Physical Chemistry C

Unexpected Trend in Stability of Xe–F Compounds under Pressure Driven by Xe–Xe Covalent Bonds

(2016) Feng Peng et al.   Journal of Physical Chemistry Letters

Metallization and Superconductivity in the Hydrogen-Rich Ionic Salt BaReH9

(2015) Takaki Muramatsu et al.   Journal of Physical Chemistry C

Crystalline LiN5 Predicted from First-Principles as a Possible High-Energy Material

(2015) Feng Peng et al.   Journal of Physical Chemistry Letters

Pressure-stabilized superconductive yttrium hydrides

(2015) Yinwei Li et al.   Scientific Reports

Pressure induced phase transition in MH2 (M = V, Nb)

(2014) Changbo Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Pressure-induced metallization of dense (H2S)2H2 with high-T c superconductivity

(2014) Defang Duan et al.   Scientific Reports

Three-Dimensional Metallic Boron Nitride

(2013) Shunhong Zhang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structural Evolution of Carbon Dioxide under High Pressure

(2013) Cheng Lu et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Metallization of magnesium polyhydrides under pressure

(2013) David C. Lonie et al.   PHYSICAL REVIEW B

Efficient hydrogen storage with the combination of lightweight Mg/MgH2 and nanostructures

(2012) Fangyi Cheng et al.   CHEMICAL COMMUNICATIONS

CALYPSO: A method for crystal structure prediction

(2012) Yanchao Wang et al.   COMPUTER PHYSICS COMMUNICATIONS

Predicted Lithium–Boron Compounds under High Pressure

(2012) Feng Peng et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Superconductive sodalite-like clathrate calcium hydride at high pressures

(2012) H. Wang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

VESTA 3for three-dimensional visualization of crystal, volumetric and morphology data

(2011) Koichi Momma et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Air-stable magnesium nanocomposites provide rapid and high-capacity hydrogen storage without using heavy-metal catalysts

(2011) Ki-Joon Jeon et al.   NATURE MATERIALS

Electronic structure and stability of new FCC magnesium hydrides Mg7MH16 and Mg6MH16 (M = Ti, V, Nb): An ab initio study

(2010) M.G. Shelyapina et al.   INTERNATIONAL JOURNAL OF HYDROGEN ENERGY

Crystal Structures and Exotic Behavior of Magnesium under Pressure

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

Crystal structure prediction via particle-swarm optimization

(2010) Yanchao Wang 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

Energetics and electronic properties of Mg7TMH16 (TM=Sc, Ti, V, Y, Zr, Nb): An ab initio study

(2009) Xiao-Bing Xiao et al.   PHYSICA B-CONDENSED MATTER

First-principles investigation of Mg2Ni phase and high/low temperature Mg2NiH4 complex hydrides

(2008) J. Zhang et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

First-principles calculations of the ferroelastic transition between rutile-type andCaCl2-typeSiO2at high pressures

(2008) Atsushi Togo et al.   PHYSICAL REVIEW B