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Exploring superionic conduction in lithium oxyhalide solid electrolytes considering composition and structural factors
Lithium (Li) oxyhalides have emerged as promising solid electrolyte candidates for all-solid-state batteries (ASSBs) due to their superior ionic...
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Transfer learning enables the rapid design of single crystal superalloys with superior creep resistances at ultrahigh temperature
Accelerating the design of Ni-based single crystal (SX) superalloys with superior creep resistance at ultrahigh temperatures is a desirable goal but...
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Design of polar boundaries enhancing negative electrocaloric performance by antiferroelectric phase-field simulations
Electrocaloric refrigeration which is environmentally benign has attracted considerable attention. In distinction to ferroelectric materials, which...
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High pressure suppression of plasticity due to an overabundance of shear embryo formation
High pressure shear band formation is a critical phenomenon in energetic materials due to its influence on both mechanical strength and...
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Structure-based out-of-distribution (OOD) materials property prediction: a benchmark study
In real-world materials research, machine learning (ML) models are usually expected to predict and discover novel exceptional materials that deviate...
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Automated workflow for analyzing thermodynamic stability in polymorphic perovskite alloys
In this first-principles investigation, we explore the polymorphic features of pseudo-cubic alloys, focusing on the impact of mixing organic and...
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Rethinking materials simulations: Blending direct numerical simulations with neural operators
Materials simulations based on direct numerical solvers are accurate but computationally expensive for predicting materials evolution across length-...
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Machine learned interatomic potentials for ternary carbides trained on the AFLOW database
Large-density functional theory (DFT) databases are a treasure trove of energies, forces, and stresses that can be used to train machine-learned...
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Unraveling dislocation-based strengthening in refractory multi-principal element alloys
Refractory multi-principal element alloys (RMPEAs) draw great interest with their superior mechanical properties and extremely high melting points,...
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The mastery of details in the workflow of materials machine learning
As machine learning (ML) continues to advance in the field of materials science, the variation in strategies for the same steps of the ML workflow...
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Property-guided generation of complex polymer topologies using variational autoencoders
The complexity and diversity of polymer topologies, or chain architectures, present substantial challenges in predicting and engineering polymer...
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Accurate first-principles simulation for the response of 2D chemiresistive gas sensors
The realm of chemiresistive gas sensors has witnessed a notable surge in interest in two-dimensional (2D) materials. The advancement of...
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Automated design of hybrid halide perovskite monolayers for band gap engineering
The recent experimental confirmation of perovskite monolayers has sparked ongoing efforts in their prediction and synthesis, showcasing their...
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Probing phonon focusing, thermomechanical behavior, and moiré patterns in van der Waals architectures using surface acoustic waves
Surface acoustic waves (SAWs) propagate along solid-air, solid-liquid, and solid-solid interfaces. Their characteristics depend on the elastic...
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eReaxFF force field development for BaZr0.8Y0.2O3-δ solid oxide electrolysis cells applications
The use of solid-oxide materials in electrocatalysis applications, especially in hydrogen-evolution reactions, is promising. However, further...
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A robust, simple, and efficient convergence workflow for GW calculations
A robust, simple, and efficient convergence workflow for GW calculations in plane-wave-based codes is derived from more than 7000 GW calculations on...
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Unraveling active sites regulation and temperature-dependent thermodynamic mechanism in photothermocatalytic CO2 conversion with H2O
In the photothermal synergistic catalytic conversion of CO 2 and H 2 O, the catalyst harnesses solar energy to accumulate heat, thereby elevating the...
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Tunable interstitial and vacancy diffusivity by chemical ordering control in CrCoNi medium-entropy alloy
In this study, we utilized a quantitative atomistic analysis approach to investigate the impact of chemical ordering structures on the diffusion...
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Machine learning enhanced analysis of EBSD data for texture representation
Generating reduced-order, synthetic grain structure datasets that accurately represent the measured grain structure of a material is important for...
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What drives the heterogeneous interdiffusion in the Li-Si interfacial region of Si anodes: the Li flux or the Si flux?
The electrochemical reaction in silicon (Si) electrode, accompanying with tremendous volume expansion, causes rapid capacity fade of Li-ion...
