Super-lattices enabled performances of vanadate-phosphate glass-ceramic composite cathode in lithium-ion batteries

Ceramics International, Journal Year: 2024, Volume and Issue: 50(9), P. 15407 - 15416

Published: Feb. 2, 2024

Language: Английский

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Heterogeneous catalysis mediated by light, electricity and enzyme via machine learning: Paradigms, applications and prospects

Chemosphere, Journal Year: 2022, Volume and Issue: 308, P. 136447 - 136447

Published: Sept. 15, 2022

Language: Английский

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Wide-ranging predictions of new stable compounds powered by recommendation engines

Science Advances, Journal Year: 2025, Volume and Issue: 11(1)

Published: Jan. 3, 2025

The computational search for new stable inorganic compounds is faster than ever, thanks to high-throughput density functional theory (DFT). However, compound searches remain highly expensive because of the enormous space and cost DFT calculations. To aid these searches, recommendation engines have been developed. We conduct a systematic comparison performance previously developed engines, specifically ones based on elemental substitution, data mining, neural network prediction formation enthalpy. After identifying ways improve we find be superior at recommending Heusler compounds. Armed with improved identify tens thousands that are zero temperature pressure, now available in Open Quantum Materials Database. summarize this diverse pool compounds, including elusive mixed anion two their many applications: thermoelectricity solar thermochemical fuel production.

Language: Английский

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The effect of phonon-phonon interaction in Ta based Heusler alloys for accurate phonon transport properties

Journal of the Taiwan Institute of Chemical Engineers, Journal Year: 2025, Volume and Issue: 169, P. 105956 - 105956

Published: Jan. 23, 2025

Language: Английский

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Deep Learning Enhanced Prediction of Microwave Dielectric Constant of Spinel Ceramics Eliminating Manual Feature Engineering

Published: Jan. 1, 2025

Language: Английский

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Ultra-low lattice thermal conductivity in 18 VEC quaternary Heusler alloys—Efficient thermoelectric materials

Journal of Applied Physics, Journal Year: 2025, Volume and Issue: 137(12)

Published: March 26, 2025

Quaternary Heusler alloys are known for their distinctive electrical and thermal properties, present fascinating opportunities improving thermoelectric performance. By leveraging the unique characteristics of these employing advanced design strategies, we can drive significant improvements in waste heat treatment. In study, have identified novel stable quaternary guided by 18-valence electron rule through ab initio calculations. The ground state properties presented studied using generalized gradient approximation, whereas accurate bandgap values been determined mBJ GGA + U. Boltzmann transport equation is used to investigate alloys. at room temperature even a high 900 K. investigated alloys, MgZrFeSn MgHfFeSn indirect bandgaps 0.69 eV 0.77 eV, respectively, under approximation. presence flatbands degenerated valley bands near edges conduction valence significantly enhance both Seebeck coefficient conductivity Strong interactions between acoustic optical phonon modes result low lattice 0.58 1.49 W/m K This leads figure merit 1.28 1.55 MgHfFeSn, indicating potential materials.

Language: Английский

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Deep Learning Enhanced Prediction of Microwave Dielectric Constant of Spinel Ceramics Eliminating Manual Feature Engineering

Materials Today Physics, Journal Year: 2025, Volume and Issue: unknown, P. 101723 - 101723

Published: April 1, 2025

Language: Английский

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Computational applications for the discovery of novel antiperovskites and chalcogenide perovskites: a review

Frontiers in Chemistry, Journal Year: 2024, Volume and Issue: 12

Published: Oct. 11, 2024

Novel perovskites pertain to newly discovered or less studied variants of the conventional perovskite structure, characterized by distinctive properties and potential for diverse applications such as ferroelectric, optoelectronic, thermoelectric uses. In recent years, advancements in computational methods have markedly expedited discovery design innovative materials, leading numerous pertinent reports. However, there are few reviews that thoroughly elaborate role studying novel perovskites, particularly state-of-the-art categories. This review delves into with a particular focus on antiperovskites chalcogenide perovskites. We begin discussion applied evaluate stability electronic structure materials. Next, we highlight how these expedite process, demonstrating rational simulations contribute researching improved performance. Finally, discuss remaining challenges future outlooks this research domain encourage further investigation. believe will be highly beneficial both newcomers field experienced researchers science who shifting their

Language: Английский

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Accurate prediction of semiconductor bandgaps based on machine learning and prediction of bandgaps for two-dimensional heterojunctions

Materials Today Communications, Journal Year: 2023, Volume and Issue: 36, P. 106578 - 106578

Published: June 30, 2023

Language: Английский

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Chalcopyrite thermochemistry: The simple salt approximation together with quantum DFT methods

The Journal of Chemical Thermodynamics, Journal Year: 2023, Volume and Issue: 186, P. 107126 - 107126

Published: July 19, 2023

Chalcopyrite, CuFeS2, is the most abundant copper ore mineral and structural prototype of a family I-III-VI2 semiconductor materials which display significant photovoltaic opto-electronic properties. In spite importance these materials, there dearth that experimental thermodynamic knowledge vital to understanding their stability synthesis. This paper collects together, for small example set chalcopyrite-type DFT values formation enthalpies compares results with Simple Salt Approximation (SSA) additive component salts, such as [Cu2S + Fe2S3]/2) or [CuS FeS], an additional predictive method. It demonstrated complementary methods provide at least first-order predictions materials. hoped data here presented may act incentive towards determination chalcopyrite thermodynamics.

Language: Английский

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