Engineering Papers⌕ Search
Home/Archive/DOE OSTI

DOE OSTI · 2567464

Artificial intelligence for advanced functional materials: exploring current and future directions

Malica, Cristiano [Univ. of Bremen (Germany)] (ORCID:0000000311594468)·Novoselov, Kostya S. [National Univ. of Singapore (Singapore)] (ORCID:0000000349725371)·Barnard, Amanda S. [Australian National Univ., Canberra, ACT (Australia)] (ORCID:0000000247842382)·Kalinin, Sergei V. [Univ. of Tennessee, Knoxville, TN (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000153546152)·Spurgeon, Steven R. [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Univ. of Colorado, Boulder, CO (United States)] (ORCID:000000031218839X)·Reuter, Karsten [Fritz Haber Institute of the Max Planck Society, Berlin (Germany)] (ORCID:0000000184738659)·Alducin, Maite [Centro de Fisica de Materials (CSIC-UPV/EHU), San Sebastian (Spain); Donostia International Physics Center (DIPC), San Sebastian (Spain)] (ORCID:0000000212647034)·Deringer, Volker L. [Univ. of Oxford (United Kingdom)] (ORCID:0000000168730278)·Csányi, Gábor [Univ. of Cambridge (United Kingdom)] (ORCID:0000000281802034)·Marzari, Nicola [Univ. of Bremen (Germany); Ecole Polytechnique Federale Lausanne (EPFL) (Switzerland)] (ORCID:0000000297640199)·Huang, Shirong [Technische Universität Dresden (Germany)] (ORCID:000000024349793X)·Cuniberti, Gianaurelio [Technische Universität Dresden (Germany)] (ORCID:0000000265747848)·Deng, Qiushi [Royal Melbourne Institute of Technology (RMIT) University, Melbourne, VIC (Australia)] (ORCID:0000000181181998)·Ordejón, Pablo [Univ. Autonoma de Barcelona (Spain). Catalan Institute of Nanoscience and Nanotechnology ICN2 (CSIC-BIST)] (ORCID:0000000223532793)·Cole, Ivan [Australian National Univ., Canberra, ACT (Australia)] (ORCID:0000000165821457)·Choudhary, Kamal [National Institute of Standards and Technology (NIST), Gaithersburg, MD (United States)] (ORCID:0000000197378074)·Hippalgaonkar, Kedar [Nanyang Technological Univ. (Singapore); Agency for Science, Technology and Research (A*STAR) (Singapore)] (ORCID:0000000212709047)·Zhu, Ruiming [Nanyang Technological Univ. (Singapore); Agency for Science, Technology and Research (A*STAR) (Singapore)]·von Lilienfeld, O. Anatole [Univ. of Toronto, ON (Canada); Vector Institute, Toronto, ON (Canada); Technical Univ. of Berlin (Germany). Berlin Institute for the Foundations of Learning and Data (BIFOLD)] (ORCID:0000000174190466)·Hibat-Allah, Mohamed [Vector Institute, Toronto, ON (Canada); Univ. of Waterloo, ON (Canada)] (ORCID:0000000252988589)·Carrasquilla, Juan [Eidgenoessische Technische Hochschule (ETH), Zurich (Switzerland)] (ORCID:0000000172633462)·Cisotto, Giulia [Univ. of Trieste (Italy)] (ORCID:0000000295549367)·Zancanaro, Alberto [Univ. di Padova (Italy)] (ORCID:0000000252767030)·Wenzel, Wolfgang [Karlsruhe Inst. of Technology (KIT) (Germany)] (ORCID:0000000194874689)·Ferrari, Andrea C. [Univ. of Cambridge (United Kingdom)] (ORCID:0000000309079993)·Ustyuzhanin, Andrey [National Univ. of Singapore (Singapore); Constructor University, Bremen (Germany)] (ORCID:0000000178652357)·Roche, Stephan [Univ. Autonoma de Barcelona (Spain). Catalan Institute of Nanoscience and Nanotechnology ICN2 (CSIC-BIST), Inst. Catalana de Recerca i Estudis Avancats (ICREA)] (ORCID:0000000303234665)
View original source ↗Read source document ↗Export metadata ↓

Abstract

This perspective addresses the topic of harnessing the tools of artificial intelligence (AI) for boosting innovation in functional materials design and engineering as well as discovering new materials for targeted applications in energy storage, biomedicine, composites, nanoelectronics or quantum technologies. It gives a current view of experts in the field, insisting on challenges and opportunities provided by the development of large materials databases, novel schemes for implementing AI into materials production and characterization as well as progress in the quest of simulating physical and chemical properties of realistic atomic models reaching the trillion atoms scale and with near ab initio accuracy.

Explore related subjects

36 MATERIALS SCIENCEMATERIALS SCIENCE,MATHEMATICS AND COMPUTINGartificial intelligence (AI)machine learning (ML)materials science

Keep this discovery

Explore connections, maps & timelines

BibTeXRIS

Malica, Cristiano [Univ. of Bremen (Germany)] (ORCID:0000000311594468), Novoselov, Kostya S. [National Univ. of Singapore (Singapore)] (ORCID:0000000349725371), Barnard, Amanda S. [Australian National Univ., Canberra, ACT (Australia)] (ORCID:0000000247842382), Kalinin, Sergei V. [Univ. of Tennessee, Knoxville, TN (United States); Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)] (ORCID:0000000153546152), Spurgeon, Steven R. [National Renewable Energy Laboratory (NREL), Golden, CO (United States); Univ. of Colorado, Boulder, CO (United States)] (ORCID:000000031218839X), Reuter, Karsten [Fritz Haber Institute of the Max Planck Society, Berlin (Germany)] (ORCID:0000000184738659), Alducin, Maite [Centro de Fisica de Materials (CSIC-UPV/EHU), San Sebastian (Spain); Donostia International Physics Center (DIPC), San Sebastian (Spain)] (ORCID:0000000212647034), Deringer, Volker L. [Univ. of Oxford (United Kingdom)] (ORCID:0000000168730278), Csányi, Gábor [Univ. of Cambridge (United Kingdom)] (ORCID:0000000281802034), Marzari, Nicola [Univ. of Bremen (Germany); Ecole Polytechnique Federale Lausanne (EPFL) (Switzerland)] (ORCID:0000000297640199), Huang, Shirong [Technische Universität Dresden (Germany)] (ORCID:000000024349793X), Cuniberti, Gianaurelio [Technische Universität Dresden (Germany)] (ORCID:0000000265747848), Deng, Qiushi [Royal Melbourne Institute of Technology (RMIT) University, Melbourne, VIC (Australia)] (ORCID:0000000181181998), Ordejón, Pablo [Univ. Autonoma de Barcelona (Spain). Catalan Institute of Nanoscience and Nanotechnology ICN2 (CSIC-BIST)] (ORCID:0000000223532793), Cole, Ivan [Australian National Univ., Canberra, ACT (Australia)] (ORCID:0000000165821457), Choudhary, Kamal [National Institute of Standards and Technology (NIST), Gaithersburg, MD (United States)] (ORCID:0000000197378074), Hippalgaonkar, Kedar [Nanyang Technological Univ. (Singapore); Agency for Science, Technology and Research (A*STAR) (Singapore)] (ORCID:0000000212709047), Zhu, Ruiming [Nanyang Technological Univ. (Singapore); Agency for Science, Technology and Research (A*STAR) (Singapore)], von Lilienfeld, O. Anatole [Univ. of Toronto, ON (Canada); Vector Institute, Toronto, ON (Canada); Technical Univ. of Berlin (Germany). Berlin Institute for the Foundations of Learning and Data (BIFOLD)] (ORCID:0000000174190466), Hibat-Allah, Mohamed [Vector Institute, Toronto, ON (Canada); Univ. of Waterloo, ON (Canada)] (ORCID:0000000252988589), Carrasquilla, Juan [Eidgenoessische Technische Hochschule (ETH), Zurich (Switzerland)] (ORCID:0000000172633462), Cisotto, Giulia [Univ. of Trieste (Italy)] (ORCID:0000000295549367), Zancanaro, Alberto [Univ. di Padova (Italy)] (ORCID:0000000252767030), Wenzel, Wolfgang [Karlsruhe Inst. of Technology (KIT) (Germany)] (ORCID:0000000194874689), Ferrari, Andrea C. [Univ. of Cambridge (United Kingdom)] (ORCID:0000000309079993), Ustyuzhanin, Andrey [National Univ. of Singapore (Singapore); Constructor University, Bremen (Germany)] (ORCID:0000000178652357), Roche, Stephan [Univ. Autonoma de Barcelona (Spain). Catalan Institute of Nanoscience and Nanotechnology ICN2 (CSIC-BIST), Inst. Catalana de Recerca i Estudis Avancats (ICREA)] (ORCID:0000000303234665). 2025-04-23. Artificial intelligence for advanced functional materials: exploring current and future directions. https://doi.org/10.1088/2515-7639%2Fadc29d

Cite the original work for its findings. Save a collection to share your selection of sources.

KEEP EXPLORING

Related reports

DOE OSTI2026

Cyclic moisture reactivation of calcium sorbents for long duration thermochemical energy storage

The transition to a flexible and reliable energy infrastructure, using electro-thermal energy generation technologies such as geothermal, concentrated solar power, and nuclear, usually demands simultaneous advancement of thermal energy storage (TES) to support on-demand electricity generation and industrial applications while mitigating the inherent intermittency of renewable energy sources and power outages from direct energy generation. Among TES technologies, thermochemical energy storage (TCES) based on calcium looping emerges as a compelling high-power energy storage candidate due to its high reaction enthalpy, compatibility with elevated operating temperatures, and abundance of low-cost materials. However, the long-term durability of calcium-based sorbents for TCES is hindered by surface sintering and particle aggregation, leading to performance degradation over repeated thermal cycles. This study explores a moisture hydration-based strategy to regenerate a degraded calcium sorbent and mitigate performance degradation for long duration TCES. The addition of moisture transforms calcium oxide into calcium hydroxide and produces intercalation water layers, associated with a regenerated surface area and reduced calcium oxide crystallite size. Both these effects are beneficial in restoring the sorbents' reactivity for carbonization. Additionally, an optimized hydration-assisted reactivation protocol balances the recovered energy storage capacity with heating penalty required for moisture removal from hydrated samples, resulting in an enhanced energy storage capacity up to 176% compared to benchmark sorbents that undergo cycling without reactivation after 60 cycles. In conclusion, these results highlight the potential of hydration-assisted reactivation to enhance the long-term performance of TCES, providing an effective pathway to advancing electro-thermal storage technologies.

36 MATERIALS SCIENCE↗