Quantum and Hybrid Machine-Learning Models for Materials-Science Tasks Leyang Wang, Yilun Gong, Zongrui Pei Advanced Quantum Technologies, 2026 Quantum computing has become increasingly practical in solving real‐world problems due to advances in hardware and algorithms. In this paper, we aim to design, apply, and evaluate quantum machine learning and hybrid quantum‐classical models in a few practical materials science tasks, i.e., predicting stacking fault energies and solutes that can ductilize magnesium. To this end, we adopt two different representative quantum algorithms, i.e., quantum support vector machines (QSVM) and quantum neural networks (QNN), and adjust them to our application scenarios. We systematically test the performance with respect to the hyperparameters of selected ansatzes. Eventually, we construct quantum models with optimized parameters for regression and classification that predict targeted solutes based on the elemental volumes, electronegativities, and bulk moduli of chemical elements. We identify a few combinations of hyperparameters that yield validation scores of approximately 90% for QSVM and hybrid QNN in both tasks.
Modelling of the Degradation of Fe9Cr Steels in High-Temperature CO2 Yilun Gong, Roger C. Reed, Henrik Larsson, Colin Atkinson Journal of Phase Equilibria and Diffusion, 2025 This article considers recent progress in modelling the degradation of Fe9Cr steels exposed to high-temperature CO2. Computational modelling is used to rationalise the mechanism of the so-called breakaway oxidation, which is shown here to be associated with the carburisation of the underlying Fe9Cr substrate of finite dimensions. Oxidation kinetics, non-steady-state carburisation kinetics, and the mass transport mechanisms are covered. The theoretical and numerical/analytical challenges are discussed, with possible ways forward being suggested. Thus, we demonstrate that the software systems built on Prof. Hillert’s legacy are maturing rapidly towards engineering tools which can be used to anticipate the degradation of complex multicomponent alloys in engineering situations of relevance and significant complexity.
Towards Establishing Best Practice in the Analysis of Hydrogen and Deuterium by Atom Probe Tomography Baptiste Gault, Aparna Saksena, Xavier Sauvage, P. Bagot, L. S. Aota, et al. Microscopy and Microanalysis, 2024 As hydrogen is touted as a key player in the decarbonization of modern society, it is critical to enable quantitative hydrogen (H) analysis at high spatial resolution and, if possible, at the atomic scale. H has a known deleterious impact on the mechanical properties (strength, ductility, toughness) of most materials that can hinder their use as part of the infrastructure of a hydrogen-based economy. Enabling H mapping including local hydrogen concentration analyses at specific microstructural features is essential for understanding the multiple ways that H affect the properties of materials including embrittlement mechanisms and their synergies. In addition, spatial mapping and quantification of hydrogen isotopes is essential to accurately predict tritium inventory of future fusion power plants thus ensuring their safe and efficient operation. Atom probe tomography (APT) has the intrinsic capability to detect H and deuterium (D), and in principle the capacity for performing quantitative mapping of H within a material's microstructure. Yet, the accuracy and precision of H analysis by APT remain affected by complex field evaporation behavior and the influence of residual hydrogen from the ultrahigh vacuum chamber that can obscure the signal of H from within the material. The present article reports a summary of discussions at a focused workshop held at the Max-Planck Institute for Sustainable Materials in April 2024. The workshop was organized to pave the way to establishing best practices in reporting APT data for the analysis of H. We first summarize the key aspects of the intricacies of H analysis by APT and then propose a path for better reporting of the relevant data to support interpretation of APT-based H analysis in materials.
An ab initio investigation into dislocation core structures and yield strength anomalies in L12 intermetallics B Zelin, Y Gong, J Yates, R Reed Acta Materialia 313, 122299 , 2026 2026
Can chemical short-range order be transformed into a practical alloy-engineering tool? Z Pei, Y Gong, P Singh, Y Li, F Körmann, Q Xie, K Wang, X Wu, S Mu, ... Current Opinion in Solid State and Materials Science 41, 101254 , 2026 2026 Citations: 4
Quantum and Hybrid Machine‐Learning Models for Materials‐Science Tasks L Wang, Y Gong, Z Pei Advanced Quantum Technologies 9 (2), e00501 , 2026 2026
Role of oxygen in phase stability and mechanical behavior of the bcc HfNbTaTiZr high-entropy alloy during aging Y Zhao, M Rajkowski, Y Gong, S Laube, L Perrière, A Kauffmann, ... Acta Materialia 298, 121400 , 2025 2025 Citations: 7
Modelling of the Degradation of Fe9Cr Steels in High-Temperature CO2 Y Gong, RC Reed, H Larsson, C Atkinson Journal of Phase Equilibria and Diffusion 46, 279-291 , 2025 2025
Exceptional high-temperature corrosion resistance of multi-component alloys via modulating Al and Nb H Shi, X Zhang, C Liu, X Gong, Y Li, R Azmi, Y Gong, D Ponge, ... Corrosion Science 253, 112990 , 2025 2025 Citations: 1
Hydrogen accommodation and its role in lattice symmetry in a TiNbZr medium-entropy alloy C Wu, Y Gong, C Liu, X Li, G Gizer, C Pistidda, F Körmann, Y Ma, ... Acta Materialia 288, 120852 , 2025 2025 Citations: 16
Towards establishing best practice in the analysis of hydrogen and deuterium by atom probe tomography B Gault, A Saksena, X Sauvage, P Bagot, LS Aota, J Arlt, LT Belkacemi, ... Microscopy and microanalysis 30 (6), 1205-1220 , 2024 2024 Citations: 57
Machine Learning‐Enabled Tomographic Imaging of Chemical Short‐Range Atomic Ordering Y Li, T Colnaghi, Y Gong, H Zhang, Y Yu, Y Wei, B Gan, M Song, A Marek, ... Advanced Materials 36 (44), 2407564 , 2024 2024 Citations: 30
Near-theoretical strength and deformation stabilization achieved via grain boundary segregation and nano-clustering of solutes C Liu, J Rao, Z Sun, W Lu, JP Best, X Li, W Xia, Y Gong, Y Wei, B Zhang, ... Nature Communications 15 (1), 9283 , 2024 2024 Citations: 57
Designing complex concentrated alloys with quantum machine learning and language modeling Z Pei, Y Gong, X Liu, J Yin Matter 7 (10), 3433-3446 , 2024 2024 Citations: 15
Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles LF Zhu, P Srinivasan, Y Gong, T Hickel, B Grabowski, F Körmann, ... Physical Review B 109 (9), 094110 , 2024 2024 Citations: 21
Multi-technique investigation of Fe-rich intermetallic compounds for more impurity-tolerant Al alloys S Feng, Y Gong, J Neugebauer, D Raabe, E Liotti, PS Grant Annual Meeting of DPG and DPG-Frühjahrstagung (DPG Spring Meeting) of the … , 2024 2024 Citations: 1
Thanks to Our Associate Editors and Reviewers for Their Critical Contributions in 2023 U Kattner, R Arroyave, RR de Avillez, I Belova, CE Campbell, Y Du, ... Journal of Phase Equilibria and Diffusion 45, 87-88 , 2024 2024
Origin of age softening in the refractory high-entropy alloys J Liu, BS Li, H Gardner, Y Gong, F Liu, G He, M Moorehead, C Parkin, ... Science Advances 9 (49), eadj1511 , 2023 2023 Citations: 34
Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography Y Li, Y Wei, Z Wang, X Liu, T Colnaghi, L Han, Z Rao, X Zhou, L Huber, ... Nature Communications 14 (1), 7410 , 2023 2023 Citations: 70
Microstructures and mechanical properties of a L12-structured precipitation strengthened Co-based superalloy Z Zhang, Q Ding, Y Gong, X Wei, Z Zhang, H Bei Journal of Materials Research and Technology 26, 7789-7802 , 2023 2023 Citations: 22
Assessment of corrosive attack of Fe9Cr1Mo alloys in pressurised CO2 for prediction of breakaway oxidation Y Gong, SPA Gill, S Yan, R Higginson, J Sumner, NJ Simms, H Larsson, ... Corrosion Science 222, 111385 , 2023 2023 Citations: 5
Synergy between Experimentation and Modelling for Life-time Prediction and Design against Corrosion Y Gong Gordon Research Conference in High Temperature Corrosion: Degradation … , 2023 2023
Ab initio computation of phase stability and interstitial alloying in bcc compositionally complex alloys Y Gong, Y Ikeda, F Körmann, J Neugebauer International Conference on High-Entropy Materials (ICHEM 2023) , 2023 2023
MOST CITED SCHOLAR PUBLICATIONS
Alloys-by-design: Application to new superalloys for additive manufacturing YT Tang, C Panwisawas, JN Ghoussoub, Y Gong, JWG Clark, ... Acta Materialia 202, 417-436 , 2021 2021 Citations: 698
Temperature dependence of the stacking-fault Gibbs energy for Al, Cu, and Ni X Zhang, B Grabowski, F Körmann, AV Ruban, Y Gong, RC Reed, ... Physical Review B 98 (22), 224106 , 2018 2018 Citations: 119
On the breakaway oxidation of Fe9Cr1Mo steel in high pressure CO2 Y Gong, DJ Young, P Kontis, YL Chiu, H Larsson, A Shin, JM Pearson, ... Acta Materialia 130, 361-374 , 2017 2017 Citations: 91
Temperature dependence of the Gibbs energy of vacancy formation of fcc Ni Y Gong, B Grabowski, A Glensk, F Körmann, J Neugebauer, RC Reed Physical Review B 97 (21), 214106 , 2018 2018 Citations: 89
On the influence of alloy composition on the additive manufacturability of Ni-based superalloys JN Ghoussoub, YT Tang, WJB Dick-Cleland, AAN Németh, Y Gong, ... Metallurgical and Materials Transactions A 53 (3), 962-983 , 2022 2022 Citations: 81
Additive manufacturability of superalloys: Process-induced porosity, cooling rate and metal vapour C Panwisawas, Y Gong, YT Tang, RC Reed, J Shinjo Additive Manufacturing 47, 102339 , 2021 2021 Citations: 81
Quantitative three-dimensional imaging of chemical short-range order via machine learning enhanced atom probe tomography Y Li, Y Wei, Z Wang, X Liu, T Colnaghi, L Han, Z Rao, X Zhou, L Huber, ... Nature Communications 14 (1), 7410 , 2023 2023 Citations: 70
Towards establishing best practice in the analysis of hydrogen and deuterium by atom probe tomography B Gault, A Saksena, X Sauvage, P Bagot, LS Aota, J Arlt, LT Belkacemi, ... Microscopy and microanalysis 30 (6), 1205-1220 , 2024 2024 Citations: 57
Near-theoretical strength and deformation stabilization achieved via grain boundary segregation and nano-clustering of solutes C Liu, J Rao, Z Sun, W Lu, JP Best, X Li, W Xia, Y Gong, Y Wei, B Zhang, ... Nature Communications 15 (1), 9283 , 2024 2024 Citations: 57
The effect of oxidation on the subsurface microstructure of a Ti-6Al-4V alloy PAJ Bagot, A Radecka, AP Magyar, Y Gong, DC Bell, GDW Smith, ... Scripta Materialia 148, 24–28 , 2018 2018 Citations: 52
Oxidation of iron at 600° C–experiments and simulations H Larsson, T Jonsson, R Naraghi, Y Gong, RC Reed, J Ågren Materials and Corrosion 68 (2), 133–142 , 2017 2017 Citations: 48
Multi-length-scale study on the heat treatment response to supersaturated nickel-based superalloys: Precipitation reactions and incipient recrystallisation YT Tang, C Panwisawas, BM Jenkins, J Liu, Z Shen, E Salvati, Y Gong, ... Additive Manufacturing 62, 103389 , 2023 2023 Citations: 42
Origin of age softening in the refractory high-entropy alloys J Liu, BS Li, H Gardner, Y Gong, F Liu, G He, M Moorehead, C Parkin, ... Science Advances 9 (49), eadj1511 , 2023 2023 Citations: 34
Machine Learning‐Enabled Tomographic Imaging of Chemical Short‐Range Atomic Ordering Y Li, T Colnaghi, Y Gong, H Zhang, Y Yu, Y Wei, B Gan, M Song, A Marek, ... Advanced Materials 36 (44), 2407564 , 2024 2024 Citations: 30
The effect of boron on oxide scale formation in a new polycrystalline superalloy P Kontis, S Pedrazzini, Y Gong, PAJ Bagot, MP Moody, RC Reed Scripta Materialia 127, 156-159 , 2017 2017 Citations: 25
Microstructures and mechanical properties of a L12-structured precipitation strengthened Co-based superalloy Z Zhang, Q Ding, Y Gong, X Wei, Z Zhang, H Bei Journal of Materials Research and Technology 26, 7789-7802 , 2023 2023 Citations: 22
Melting properties of the refractory metals V and W and the binary VW alloy fully from first principles LF Zhu, P Srinivasan, Y Gong, T Hickel, B Grabowski, F Körmann, ... Physical Review B 109 (9), 094110 , 2024 2024 Citations: 21
Hydrogen accommodation and its role in lattice symmetry in a TiNbZr medium-entropy alloy C Wu, Y Gong, C Liu, X Li, G Gizer, C Pistidda, F Körmann, Y Ma, ... Acta Materialia 288, 120852 , 2025 2025 Citations: 16
Designing complex concentrated alloys with quantum machine learning and language modeling Z Pei, Y Gong, X Liu, J Yin Matter 7 (10), 3433-3446 , 2024 2024 Citations: 15
Modelling of the degradation of martensitic stainless steels by the Boudouard reaction Y Gong, DJ Young, C Atkinson, T Olszewski, WJ Quadakkers, RC Reed Corrosion Science 173, 108699 , 2020 2020 Citations: 13
