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RESEARCH PAPER · Journal of Materials Science · 2022

Review of computational approaches to predict the thermodynamic stability of inorganic solids

Christopher J. Bartel

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Review of computational approaches to predict the thermodynamic stability of inorganic solidsOriginalFree energy predictions for crystal stability and synthesisability47Recent advances in computational materials design: methods, applications, algorithms, and informatics16A first-principle study of electronic, thermoelectric, and optical properties of sulfur doped c -HfO 212High‐Throughput Screening of Bicationic Redox Materials for Chemical Looping Ammonia Synthesis25High-Throughput Selection and Experimental Realization of Two New Ce-Based Nitride Perovskites: CeMoN3 and CeWN340Machine-Learning Rationalization and Prediction of Solid-State Synthesis Conditions79Into the Unknown: How Computation Can Help Explore Uncharted Material Space65Potassium Iodide-Modified Lead-Free Cs3Bi2I9 Perovskites for Enhanced High-Efficiency Solar Cells49Testing the r 2 SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction90Big Data in a Nano World: A Review on Computational, Data-Driven Design of Nanomaterials Structures, Properties, and Synthesis82Identifying Descriptors for Promoted Rhodium-Based Catalysts for Higher Alcohol Synthesis via Machine Learning53Experimental and Computational Approaches to Sulfonated Poly(arylene ether sulfone) Synthesis Using Different Halogen Atoms at the Reactive Site0Phase Stability and Kinetics of Topotactic Dual Ca2+–Na+ Ion Electrochemistry in NaSICON NaV2(PO4)326Free-atom-like d states beyond the dilute limit of single-atom alloys42Investigating magnetic van der Waals materials using data-driven approaches12Thermodynamic Stabilisation of Polycrystal by Grain Boundary Segregation: Gibbs Free Energy in Spectral Approach and Role of Solute-Solute Interaction0Stability and Strength of Monolayer Polymeric C6089DFT-D3 study of two-dimensional polymerization of C60 crystal under high pressure1Evaluating the harmonic approximation for the prediction of thermodynamic formation properties of solids8Exploring the High-Temperature Stabilization of Cubic Zirconia from Anharmonic Lattice Dynamics22Autonomous decision making for solid-state synthesis of inorganic materials1Modernist materials synthesis: Finding thermodynamic shortcuts with hyperdimensional chemistry19The Cu–Sn System: A Comprehensive Review of the Crystal Structures of its Stable and Metastable Phases47Oxide Spinels with Superior Mg Conductivity15Entropic Control of Bonding, Guided by Chemical Pressure: Phase Transitions and 18-n+m Isomerism of IrIn312Computationally Guided Synthesis of MXenes by Dry Selective Extraction56Equation of state predictions for ScF3 and CaZrF6 with neural network-driven molecular dynamics4Computational Screening of Oxide Perovskites as Insertion-Type Cathode Material2Solid-source metal-organic MBE for elemental Ir and Ru films3Autonomous and dynamic precursor selection for solid-state materials synthesis47Combining text mining, in situ characterization, and ab initio calculations to rationalize BiFeO3 crystallization pathways8Learning Stability Scores from Computationally Generated Kinetic Data0Computational Screening of Oxide Perovskites as Insertion‐Type Cathode Material6An autonomous laboratory for the accelerated synthesis of inorganic materials994Identifying Stable Electrocatalysts Initialized by Data Mining: Sb 2 WO 6 for Oxygen Reduction26Predicting synthesis recipes of inorganic crystal materials using elementwise template formulation15Phase transformations in single-layer MoTe2 stimulated by electron irradiation and annealing9An equivariant graph neural network for the elasticity tensors of all seven crystal systems37Efficient first principles based modeling via machine learning: from simple representations to high entropy materials23High-throughput screening of nano-hybrid metal–organic-frameworks for photocatalytic CO 2 reduction9Machine learning of stability scores from kinetic data5Probabilistic prediction of material stability: integrating convex 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the dynamical stability of Ce–Co–Cu intermetallic ternary compounds0Bonding-Driven Valley Reordering in Ternary Chalcogenides A(InS₂)₂ (A=Be, Mg, Ca) Revealed by Machine Learning and First-Principles Calculations0DFT and AIMD predictions of Li 2 XBH 6 (X = Li, Na, K) double perovskites for efficient hydrogen storage and photocatalytic applications4Ensemble learning for predicting formation energy and band gap of actinide materials0Entropy in materials design: modelling entropic stabilisation of crystalline materials1Exploring the Electronic Landscape of Two-Dimensional Tin Monoxide: Layer Thickness and Crystallographic Symmetry Effects0Fourfold vacancy configuration in monolayer SiGe: A first-principles prediction0High throughput DFT screening of ABO 2 N perovskite oxynitrides: identifying new candidates for visible-light water splitting0Informatics for thermodynamics: Stability to synthesizability0On the possibility of hybrid chalcogenide perovskite photovoltaics0Thermally Evaporated 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