List of works - Hanyu Liu

A New Allotrope of Nitrogen as High-Energy Density Material.

scientific article published on 18 April 2016

A new high-pressure polymeric nitrogen phase in potassium azide

scholarly article in RSC Advances, vol. 5 no. 16, 2015

A novel low compressible and superhard carbon nitride: body-centered tetragonal CN2.

scientific article published in October 2012

Ambient-Pressure Polymerization of Carbon Anions in the High-Pressure Phase Mg2C.

scientific article published on 28 October 2015

An automated predictor for identifying transition states in solids

scientific article published on 12 March 2020

An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

scientific article

Anomalous Melting Behavior of Solid Hydrogen at High Pressures

Anomalous optical and electronic properties of dense sodium

Carbon-boron clathrates as a new class of sp3-bonded framework materials

scientific article published on 10 January 2020

Chemically Tuning Stability and Superconductivity of P-H Compounds

scientific article published on 22 January 2020

Coexistence of superconductivity and electride states in Ca<sub>2</sub>H with an antifluorite-type motif under compression

scientific article published in January 2023

Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery

scientific article published on 21 September 2020

Compressed sodalite-like MgH6 as a potential high-temperature superconductor

scholarly article by Xiaolei Feng et al published 2015 in RSC Advances

Crystal Structure and Superconductivity of PH3 at High Pressures

scholarly article by Hanyu Liu et al published 4 February 2016 in Journal of Physical Chemistry C

Crystal Structures and Chemical Bonding of Magnesium Carbide at High Pressure

scholarly article by Hanyu Liu et al published 24 September 2015 in Journal of Physical Chemistry C

Crystal Structures and Electronic Properties of Xe–Cl Compounds at High Pressure

Crystal Structures of CaB3N3 at High Pressures.

scientific article published on 9 June 2017

Crystal structures and dynamical properties of dense CO2.

scientific article published on 19 September 2016

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

scientific article published on 9 June 2015

Decomposition and Recombination of Binary Interalkali Na2K at High Pressures

scientific article published on 22 May 2019

Design of Superhard Ternary Compounds under High Pressure: SiC2N4 and Si2CN4

Different evolutionary pathways from B4 to B1 phase in AlN and InN: metadynamics investigations.

scientific article

Direct Band Gap Silicon Allotropes

scientific article published on 03 July 2014

Dissociation products and structures of solidH2Sat strong compression ⬇️

scholarly article in Physical Review B, vol. 93 no. 2, January 2016

Divergent synthesis routes and superconductivity of ternary hydride MgSiH 6 at high pressure

scientific article published on 31 October 2017

Electron-phonon coupling mechanisms for hydrogen-rich metals at high pressure

scientific article published on 11 September 2017

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

scientific article published on 22 October 2021

Exotic Hydrogen Bonding in Compressed Ammonia Hydrides

scientific article published on 13 May 2019

Exotic stable cesium polynitrides at high pressure

scientific article

Experimental clathrate superhydrides EuH 6 and EuH 9 at extreme pressure conditions

scientific article published on 12 November 2021

First principles study of LiAlO₂: New dense monoclinic phase under high pressure

scientific article

First-principles study on high-pressure phases and compression properties of gold-bearing intermetallic compounds

scientific article published in 2022

First-principles study on the structural and electronic properties of metallic HfH2 under pressure

scientific article

Hard BN Clathrate Superconductors

scientific article published on 06 May 2019

Hardness of FeB4: density functional theory investigation.

scientific article

High pressure partially ionic phase of water ice

scientific article published in Nature Communications

High pressure polyhydrides of molybdenum: A first-principles study

High-Energy Density and Superhard Nitrogen-Rich B-N Compounds

scientific article published on 3 September 2015

High-pressure crystal structures of TaAs from first-principles calculations

High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor. ⬇️

scientific article published on 16 April 2015

Hybrid functional study rationalizes the simple cubic phase of calcium at high pressures

scientific article published on 01 November 2012

Hydrogen segregation and its roles in structural stability and metallization: silane under pressure

scientific article

Low-density superhard materials: computational study of Li-inserted B-substituted closo-carboranes LiBC11 and Li2B2C10

scholarly article in RSC Advances, vol. 6 no. 58, 2016

Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of SnI4.

scientific article published in October 2015

Melting and High P-T Transitions of Hydrogen up to 300 GPa

scientific article published on 16 August 2017

Metadynamics investigations of the AlN/GaN superlattice

Metallization and superconductivity of BeH2 under high pressure.

scientific article published in March 2014

N2H: a novel polymeric hydronitrogen as a high energy density material

New Calcium Hydrides with Mixed Atomic and Molecular Hydrogen

Nitrogen Backbone Oligomers

scientific article published on 19 August 2015

Novel boron channel-based structure of boron carbide at high pressures

scientific article published on 4 September 2017

Novel high-pressure crystal structures of boron trifluoride

Open questions on the high-pressure chemistry of the noble gases

scientific article published on 4 February 2022

Orthorhombic C32: a novel superhard sp3 carbon allotrope.

scientific article published on 22 July 2013

Oxysulfide Li2BeSO: A potential new material for solid electrolyte predicted from first principles

scientific article published in March 2020

Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides

scientific article

Phase transition and electronic properties of barium fluoride at high pressure

scientific article published in February 2022

Polymerization of Nitrogen in Ammonium Azide at High Pressures

Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure

scientific article published on 19 June 2017

Predicted Stable Structures of the Li–Ag System at High Pressures

scientific article published on 8 February 2021

Predicted lithium–iron compounds under high pressure

scholarly article in RSC Advances, vol. 6 no. 71, 2016

Predicted two-dimensional electrides: Lithium–carbon monolayer sheet

Predicting the structure and stability of titanium oxide electrides

scientific article published in December 2018

Predicting two-dimensional boron-carbon compounds by the global optimization method

scientific article published on 19 September 2011

Prediction of Host-Guest Na-Fe Intermetallics at High Pressures

scientific article published on 24 June 2016

Prediction of a Superhard Carbon-Rich C–N Compound Comparable to Diamond

article published in 2015

Prediction of a stable helium-hydrogen compound: First-principles simulations

scientific article published on 2 July 2021

Prediction of novel crystal structures and superconductivity of compressed HBr

scholarly article by Siyu Lu et al published 2015 in RSC Advances

Prediction of the Xe–He binary phase diagram at high pressures

article

Pressure stabilization of long-missing bare C6 hexagonal rings in binary sesquicarbides

Pressure-Induced Structures and Properties in Indium Hydrides

scientific article published on 02 October 2015

Pressure-Tuned Core/Shell Configuration Transition of Shell Thickness-Dependent CdSe/CdS Nanocrystals

scientific article published on 22 January 2020

Pressure-induced polyamorphism in a main-group metallic glass

scholarly article in Physical Review B, vol. 94 no. 5, August 2016

Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide

scientific article published on 4 March 2015

Pressure-stabilized superconductive yttrium hydrides

scientific article published on 5 May 2015

Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system ⬇️

scientific article published on 28 March 2016

Quasi-Molecular and Atomic Phases of Dense Solid Hydrogen

article published in 2012

Rare Helium-Bearing Compound FeO_{2}He Stabilized at Deep-Earth Conditions

scientific article published on 01 December 2018

Reactions of xenon with iron and nickel are predicted in the Earth's inner core

scientific article published on 20 April 2014

Reply to Datchi et al.: Recovered phase CO2-V at low temperature and a newly predicted 3D-extended CO2 phase

scientific article published on 17 January 2017

Robust Diffusive Proton Motions in Phase IV of Solid Hydrogen

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

scientific article published on 01 August 2019

Route to high- T c superconductivity via CH 4 -intercalated H 3 S hydride perovskites

scientific article published on 9 April 2020

Route to high-energy density polymeric nitrogen t-N via He-N compounds.

scientific article published on 19 February 2018

Self-assembled ultrathin nanotubes on diamond (100) surface

scientific article published on 16 April 2014

Semiconducting cubic titanium nitride in the Th 3 P 4 structure

scientific article published on 22 January 2018

Sequestration of helium and xenon via iron-halide compounds in early Earth

scientific article published on 27 March 2024

Single-bonded allotrope of nitrogen predicted at high pressure

scientific article published on 26 December 2017

Stability of H3O at extreme conditions and implications for the magnetic fields of Uranus and Neptune

scientific article published on 03 March 2020

Stable Calcium Nitrides at Ambient and High Pressures.

scientific article published on 18 July 2016

Stable Structures and Superconductivity in a Y–Si System under High Pressure

scientific article published on 20 October 2021

Stable structures of He andH2Oat high pressure

scholarly article in Physical Review B, vol. 91 no. 1, January 2015

Structural and mechanical properties of platinum carbide.

scientific article published on 15 May 2014

Structure and superconductivity in compressed Li-Si-H compounds: Density functional theory calculations

scientific article published on 5 November 2020

Structures and stability of novel transition-metal(M=Co,Rh,CoandIr)borides

scholarly article in Physical Review B, vol. 92 no. 17, November 2015

Structures of the metallic and superconducting high pressure phases of solid CS2.

scientific article published on 18 May 2015

Superconductive Sodium Carbides with Pentagon Carbon at High Pressures

scientific article published on 17 June 2021

Superconductive hydrogen-rich compounds under high pressure

scientific article published on 20 August 2021

Superconductivity in dense carbon-based materials

scholarly article by Siyu Lu et al published 8 March 2016 in Physical Review B

Superconductivity of H 3 S doped with light elements

scientific article published on 10 November 2021

Superhard BC(3) in cubic diamond structure.

scientific article published on 6 January 2015

Superhard and superconductive polymorphs of diamond-like BC3

scholarly article by Hanyu Liu et al published January 2011 in Physics Letters

Superhard polymorphs of diamond-like

Superhard sp3carbon allotrope: Ab initio calculations

Synthesis and Stability of Lanthanum Superhydrides.

scientific article

Synthesis of Bulk BC8 Silicon Allotrope by Direct Transformation and Reduced-Pressure Chemical Pathways

scientific article

Synthesis of Xenon and Iron-Nickel Intermetallic Compounds at Earth's Core Thermodynamic Conditions

scientific article published in March 2018

Tellurium Hydrides at High Pressures: High-Temperature Superconductors

scientific article published on 4 February 2016

The 2021 room-temperature superconductivity roadmap

scholarly article

The electrical conductivity of Al2O3 under shock-compression

scientific article published on 4 August 2015

The metallization and superconductivity of dense hydrogen sulfide

scientific article

Theoretical study of the ground-state structures and properties of niobium hydrides under pressure

scholarly article by Guoying Gao et al published 12 November 2013 in Physical Review B

Theory-orientated discovery of high-temperature superconductors in superhydrides stabilized under high pressure

scientific article published in November 2020

Toward ultrafast lithium ion capacitors: A novel atomic layer deposition seeded preparation of Li4Ti5O12/graphene anode

scientific article published in June 2017

Two-Dimensional C4N Global Minima: Unique Structural Topologies and Nanoelectronic Properties

Two-dimensional boron–nitrogen–carbon monolayers with tunable direct band gaps

scientific article published on 26 June 2015

Unraveling Stable Vanadium Tetraboride and Triboride by First-Principles Computations

Zintl Ions within Framework Channels: The Complex Structure and Low-Temperature Transport Properties of Na4Ge13.

scientific article

List of works by Hanyu Liu

A New Allotrope of Nitrogen as High-Energy Density Material.

A new high-pressure polymeric nitrogen phase in potassium azide

A novel low compressible and superhard carbon nitride: body-centered tetragonal CN2.

Ambient-Pressure Polymerization of Carbon Anions in the High-Pressure Phase Mg2C.

An automated predictor for identifying transition states in solids

An effective structure prediction method for layered materials based on 2D particle swarm optimization algorithm

Anomalous Melting Behavior of Solid Hydrogen at High Pressures

Anomalous optical and electronic properties of dense sodium

Carbon-boron clathrates as a new class of sp3-bonded framework materials

Chemically Tuning Stability and Superconductivity of P-H Compounds

Coexistence of superconductivity and electride states in Ca<sub>2</sub>H with an antifluorite-type motif under compression

Combining Machine Learning Potential and Structure Prediction for Accelerated Materials Design and Discovery

Compressed sodalite-like MgH6 as a potential high-temperature superconductor

Crystal Structure and Superconductivity of PH3 at High Pressures

Crystal Structures and Chemical Bonding of Magnesium Carbide at High Pressure

Crystal Structures and Electronic Properties of Xe–Cl Compounds at High Pressure

Crystal Structures of CaB3N3 at High Pressures.

Crystal structures and dynamical properties of dense CO2.

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

Decomposition and Recombination of Binary Interalkali Na2K at High Pressures

Design of Superhard Ternary Compounds under High Pressure: SiC2N4 and Si2CN4

Different evolutionary pathways from B4 to B1 phase in AlN and InN: metadynamics investigations.

Direct Band Gap Silicon Allotropes

Dissociation products and structures of solidH2Sat strong compression ⬇️

Divergent synthesis routes and superconductivity of ternary hydride MgSiH 6 at high pressure

Electron-phonon coupling mechanisms for hydrogen-rich metals at high pressure

Emerging Yttrium Phosphides with Tetrahedron Phosphorus and Superconductivity under High Pressures

Exotic Hydrogen Bonding in Compressed Ammonia Hydrides

Exotic stable cesium polynitrides at high pressure

Experimental clathrate superhydrides EuH 6 and EuH 9 at extreme pressure conditions

First principles study of LiAlO₂: New dense monoclinic phase under high pressure

First-principles study on high-pressure phases and compression properties of gold-bearing intermetallic compounds

First-principles study on the structural and electronic properties of metallic HfH2 under pressure

Hard BN Clathrate Superconductors

Hardness of FeB4: density functional theory investigation.

High pressure partially ionic phase of water ice

High pressure polyhydrides of molybdenum: A first-principles study

High-Energy Density and Superhard Nitrogen-Rich B-N Compounds

High-pressure crystal structures of TaAs from first-principles calculations

High-pressure hydrogen sulfide from first principles: a strongly anharmonic phonon-mediated superconductor. ⬇️

Hybrid functional study rationalizes the simple cubic phase of calcium at high pressures

Hydrogen segregation and its roles in structural stability and metallization: silane under pressure

Low-density superhard materials: computational study of Li-inserted B-substituted closo-carboranes LiBC11 and Li2B2C10

Mechanisms for pressure-induced crystal-crystal transition, amorphization, and devitrification of SnI4.

Melting and High P-T Transitions of Hydrogen up to 300 GPa

Metadynamics investigations of the AlN/GaN superlattice

Metallization and superconductivity of BeH2 under high pressure.

N2H: a novel polymeric hydronitrogen as a high energy density material

New Calcium Hydrides with Mixed Atomic and Molecular Hydrogen

Nitrogen Backbone Oligomers

Novel boron channel-based structure of boron carbide at high pressures

Novel high-pressure crystal structures of boron trifluoride

Open questions on the high-pressure chemistry of the noble gases

Orthorhombic C32: a novel superhard sp3 carbon allotrope.

Oxysulfide Li2BeSO: A potential new material for solid electrolyte predicted from first principles

Phase Diagram and High-Temperature Superconductivity of Compressed Selenium Hydrides

Phase transition and electronic properties of barium fluoride at high pressure

Polymerization of Nitrogen in Ammonium Azide at High Pressures

Potential high-Tc superconducting lanthanum and yttrium hydrides at high pressure

Predicted Stable Structures of the Li–Ag System at High Pressures

Predicted lithium–iron compounds under high pressure

Predicted two-dimensional electrides: Lithium–carbon monolayer sheet

Predicting the structure and stability of titanium oxide electrides

Predicting two-dimensional boron-carbon compounds by the global optimization method

Prediction of Host-Guest Na-Fe Intermetallics at High Pressures

Prediction of a Superhard Carbon-Rich C–N Compound Comparable to Diamond

Prediction of a stable helium-hydrogen compound: First-principles simulations

Prediction of novel crystal structures and superconductivity of compressed HBr

Prediction of the Xe–He binary phase diagram at high pressures

Pressure stabilization of long-missing bare C6 hexagonal rings in binary sesquicarbides

Pressure-Induced Structures and Properties in Indium Hydrides

Pressure-Tuned Core/Shell Configuration Transition of Shell Thickness-Dependent CdSe/CdS Nanocrystals

Pressure-induced polyamorphism in a main-group metallic glass

Pressure-induced zigzag phosphorus chain and superconductivity in boron monophosphide

Pressure-stabilized superconductive yttrium hydrides

Quantum hydrogen-bond symmetrization in the superconducting hydrogen sulfide system ⬇️

Quasi-Molecular and Atomic Phases of Dense Solid Hydrogen

Rare Helium-Bearing Compound FeO_{2}He Stabilized at Deep-Earth Conditions

Reactions of xenon with iron and nickel are predicted in the Earth's inner core