Predicting novel superconducting hydrides using machine learning approaches

Abstract

Searching for superconducting hydrides has so far largely focused on finding materials exhibiting the highest possible critical temperatures ($T_c$). This has led to a bias towards materials stabilised at very high pressures, which introduces a number of technical difficulties in experiment. Here we apply machine learning methods in an effort to identify superconducting hydrides which can operate closer to ambient conditions. The output of these models informs structure searches, from which we identify and screen stable candidates before performing electron-phonon calculations to obtain $T_c$. Hydrides of alkali and alkaline earth metals are identified as particularly promising; a $T_c$ of up to 115 K is calculated for RbH${}_{12}$ at 50 GPa and a $T_c$ of up to 90 K is calculated for CsH${}_7$ at 100 GPa.

References in corpus (41)

• Adam: A Method for Stochastic Optimization
• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Advanced capabilities for materials modelling with Quantum ESPRESSO
• Conventional superconductivity at 203 K at high pressures
• Fast and Accurate Deep Network Learning by Exponential Linear Units (ELUs)
• Superconductivity at 250 K in lanthanum hydride under high pressures
• Evidence for superconductivity above 260 K in lanthanum superhydride at megabar pressures
• Ab initio Random Structure Searching
• Synthesis of clathrate cerium superhydride CeH9 below 100 GPa with atomic hydrogen sublattice
• Superconductive "sodalite"-like clathrate calcium hydride at high pressures
• A Perspective on Conventional High-Temperature Superconductors at High Pressure: Methods and Materials
• Hydrogen sulphide at high pressure: a strongly-anharmonic phonon-mediated superconductor
• Anharmonic free energies and phonon dispersions from the stochastic self-consistent harmonic approximation: application to platinum and palladium hydrides
• Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride
• Superconductivity at 161 K in Thorium Hydride $Th{H}_{10}$: Synthesis and Properties
• First-Principles Theory of Anharmonicity and the Inverse Isotope Effect in Superconducting Palladium-Hydride Compounds
• Superconducting hydrides under pressure
• Cubic H${}_3$S around 200 GPa: an atomic hydrogen superconductor stabilized by sulfur
• On Distribution of Superconductivity in Metal Hydrides
• High-Temperature Superconductivity in Alkaline and Rare Earth Polyhydrides at High Pressure: A Theoretical Perspective
• Superconductivity in sodalite-like yttrium hydride clathrates
• High-Temperature Superconductivity in Th-H System at Pressure Conditions
• Superconducting Praseodymium Superhydrides
• Metallization of Magnesium Polyhydrides Under Pressure
• Actinium hydrides $Ac{H}_{10}$, $Ac{H}_{12}$, $Ac{H}_{16}$ as high-temperature conventional superconductors
• Superconductivity of $La{H}_{10}$ and $La{H}_{16}$ polyhydrides
• Influence of bonding on superconductivity in high-pressure hydrides
• High-Pressure Synthesis of Magnetic Neodymium Polyhydrides
• Electron-phonon coupling mechanisms for hydrogen-rich metals at high pressure
• High-pressure Phase Stability and Superconductivity of Pnictogen Hydrides and Chemical Trends for Compressed Hydrides
• Superconductivity up to 243 K in yttrium hydrides under high pressure
• Rubidium Polyhydrides Under Pressure: Emergence of the Linear H3- Anion
• Iron superhydrides FeH5 and FeH6: stability, electronic properties and superconductivity
• The road to room-temperature conventional superconductivity
• Superconductivity at 215 K in lanthanum hydride at high pressures
• Absence of superconductivity in iron polyhydrides at high pressures
• Crystal Structures and Properties of Iron Hydrides at High Pressure
• Superconductivity and unexpected chemistry of germanium hydrides under pressure
• High temperature superconducting phase of HBr under pressure predicted by first-principles calculations
• Characterization of the superconducting phase in tellurium hydride at high pressure
• Pressure-induced high temperature superconductivity in H3X (X=As, Se, Br, Sb, Te and I)

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• Strong correlation between bonding network and critical temperature in hydrogen-based superconductors
• High-throughput discovery of high-temperature conventional superconductors
• Room Temperature Superconductivity: the Roles of Theory and Materials Design
• Tuning Chemical Precompression: Theoretical Design and Crystal Chemistry of Novel Hydrides in the Quest for Warm and Light Superconductivity at Ambient Pressures
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• High-Temperature Conventional Superconductivity in the Boron-Carbon system: Material Trends
• Stabilizing a hydrogen-rich superconductor at 1 GPa by the charge-transfer modulated virtual high-pressure effect
• A recipe for an effective selection of promising candidates for high-temperature superconductors among binary hydrides
• The Maximum $T_c$ of Conventional Superconductors at Ambient Pressure
• Group-9 Transition Metal Suboxides Adopting the Filled-Ti${}_2$Ni Structure: A Class of Superconductors Exhibiting Exceptionally High Upper Critical Fields
• Raisins in a Hydrogen Pie: Ultrastable Cesium and Rubidium Polyhydrides
• Superconductor discovery in the emerging paradigm of Materials Informatics
• Machine-learning Guided Search for Phonon-mediated Superconductivity in Boron and Carbon Compounds
• Developing a Complete AI-Accelerated Workflow for Superconductor Discovery
• Evidence of Molecular Hydrogen in the N-doped LuH3 System: a Possible Path to Superconductivity?
• Signature of Unconventional Superconductivity in the High Temperature Normal State Resistivity
• First-Principles Calculation of Superconducting $T_c$ in Superhard B-C-N Metals
• Composition-Based Machine Learning for Screening Superconducting Ternary Hydrides from a Curated Dataset