High-entropy high-hardness metal carbides discovered by entropy descriptors

Abstract

High-entropy materials have attracted considerable interest due to the combination of useful properties and promising applications. Predicting their formation remains the major hindrance to the discovery of new systems. Here we propose a descriptor - entropy forming ability - for addressing synthesizability from first principles. The formalism, based on the energy distribution spectrum of randomized calculations, captures the accessibility of equally-sampled states near the ground state and quantifies configurational disorder capable of stabilizing high-entropy homogeneous phases. The methodology is applied to disordered refractory 5-metal carbides - promising candidates for high-hardness applications. The descriptor correctly predicts the ease with which compositions can be experimentally synthesized as rock-salt high-entropy homogeneous phases, validating the ansatz, and in some cases, going beyond intuition. Several of these materials exhibit hardness up to 50% higher than rule of mixtures estimations. The entropy descriptor method has the potential to accelerate the search for high-entropy systems by rationally combining first principles with experimental synthesis and characterization.

12 pages, 2 figures

References in corpus (9)

• Intrinsic Correlation between Hardness and Elasticity in Polycrystalline Materials and Bulk Metallic Glasses
• AFLOW: An automatic framework for high-throughput materials discovery
• The Effect of Lattice Vibrations on Substitutional Alloy Thermodynamics
• Colossal dielectric constant in high entropy oxides
• High-Throughput Computational Screening of thermal conductivity, Debye temperature and Grüneisen parameter using a quasi-harmonic Debye Model
• Effect of Electron Count and Chemical Complexity in the Ta-Nb-Hf-Zr-Ti High-Entropy Alloy Superconductor
• Spectral descriptors for bulk metallic glasses based on the thermodynamics of competing crystalline phases
• Determining pressure-temperature phase diagrams of materials
• Combining the AFLOW GIBBS and Elastic Libraries for efficiently and robustly screening thermo-mechanical properties of solids

Cited by in corpus (31)

• Data-driven materials science: status, challenges and perspectives
• Understanding the role of entropy in high entropy oxides
• A Step Forward from High-Entropy Ceramics to Compositionally Complex Ceramics: A New Perspective
• Dual-Phase High-Entropy Ultra-High Temperature Ceramics
• What is in a Name: Defining -High Entropy- Oxides
• Enhancing plasticity in high-entropy refractory ceramics via tailoring valence electron concentration
• Temperature-dependent elastic properties of binary and multicomponent high-entropy refractory carbides
• Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
• aflow++: a C++ framework for autonomous materials design
• High entropy ceramics for applications in extreme environments
• Discovering High-Entropy Oxides with a Machine-Learning Interatomic Potential
• Descriptor-Enabled Rational Design of High-Entropy Materials Over Vast Chemical Spaces
• Efficient first principles based modeling via machine learning: from simple representations to high entropy materials
• Machine Learned Interatomic Potentials for Ternary Carbides trained on the AFLOW Database
• Automated coordination corrected enthalpies with AFLOW-CCE
• High-entropy silicide superconductors with W${}_5$Si${}_3$-type structure
• Phase stability and mechanical property trends for MAB phases by high-throughput ab initio calculations
• Thermal conductivity reduction in (Zr${}_{0.25}$Ta${}_{0.25}$Nb${}_{0.25}$Ti${}_{0.25}$)C high entropy carbide from extrinsic lattice defects
• Dissolving and Stabilizing Soft WB2 and MoB2 Phases into High-Entropy Borides via Boron-Metals Reactive Sintering to Attain Higher Hardness
• Single-Phase Duodenary High-Entropy Fluorite/Pyrochlore Oxides with an Order-Disorder Transition
• QH-POCC: taming tiling entropy in thermal expansion calculations of disordered materials
• A statistical understanding of oxygen vacancies in distorted high-entropy oxides
• From High-Entropy Ceramics to Compositionally-Complex Ceramics: A Case Study of Fluorite Oxides
• Fermi Level Engineering and Mechanical Properties of High Entropy Carbides
• Electronic and structural properties of crystalline and amorphous (TaNbHfTiZr)C from first principles
• A High-Entropy Silicide: (Mo0.2Nb0.2Ta0.2Ti0.2W0.2)Si2
• First-principles study, fabrication and characterization of (Zr0.25Nb0.25Ti0.25V0.25)C high-entropy ceramic
• High-Entropy Rare Earth Tetraborides
• Bulk High-Entropy Hexaborides
• Coordination corrected ab initio formation enthalpies
• Grain-Size Dependence of Thermal and Electrical Properties in (Cr,Mo,Ta,V,W)C1-δ High-Entropy Carbide Ceramics