Materials Scientist
Materials Scientist

Biography

Xiaonan Lu, PhD, focuses on study various aspects of nuclear waste glasses from design, fabrication, corrosion, characterization and modeling. Her works include studying atomistic structural features of multi-component glasses using computer simulations (e.g., classical Molecular Dynamics simulation), revealing the composition-structure-property relationships through regression and machine learning approaches, as well as developing computer programs for waste glass formulation/optimization routine with prediction and process uncertainties.

Disciplines and Skills

  • Differential Scanning Calorimetry
  • High-performance Computing (HPC)
  • JMP
  • Machine Learning
  • Optimization
  • Python
  • VMD

Education

  • PhD, Materials Science and Engineering, University of North Texas
  • Bachelor of Engineering, Materials Science and Engineering, Shanghai University

 

Publications

2026

  • Lu, X., V. Gervasio, P. Ferkl, J. T. Reiser, M. Peterson, J. Westman, J. L George, S. Chong, B. J. Riley, N. A. Lumetta, D. A. Cutforth, D. Wang, N. L. Canfield, J. Oshiro, J. Marcial, J. V. Crum, J. J. Neeway, and J. D. Vienna. 2026. “Low activity waste glass optimization with property models from machine learning, part 2: Experimental validation and active learning.” Journal of Non-Crystalline Solids, Volume 679. doi: 10.1016/j.jnoncrysol.2026.123990

2025

  • Gunnell L.L., X. Lu, J.D. Vienna, D. Kim, B.J. Riley, and J. Hedengren. 2025. "Uncertainty Propagation and Sensitivity Analysis for Constrained Optimization of Nuclear Waste Vitrification." Journal of the American Ceramic Society 108, no. 7:Art. No. e20446. PNNL-SA-205158. doi:10.1111/jace.20446
  • Kalahe J., X. Lu, B.J. Riley, J.D. Vienna, J. Du, and J. Du. 2025. "Structure-property relations of sodium iron phosphate nuclear waste glasses: Effects of iron redox ratio and glass composition." Journal of the American Ceramic Society 108, no. 2:Art. No. e20174. PNNL-SA-199255. doi:10.1111/jace.20174

2024

  • Allec S.I., X. Lu, D.R. Cassar, X.T. Nguyen, V.I. Hegde, T.S. Mahadevan, and M. Peterson, et al. 2024. "Evaluation of GlassNet for physics-informed machine learning of glass stability and glass-forming ability." Journal of the American Ceramic Society 107, no. 12:7784-7799. PNNL-SA-196287. doi:10.1111/jace.19937
  • Chong S., B.J. Riley, X. Lu, J. Du, T. Mahadevan, and V.I. Hegde. 2024. "Synthesis and properties of anhydrous rare-earth phosphates, monazite and xenotime: A review." RSC Advances 14, no. 27:18978-19000. PNNL-SA-194627. doi:10.1039/D4RA01142B
  • Ferkl P., X. Lu, A.A. Kruger, and J.D. Vienna. 2024. "Temperature and Composition Dependence Modeling of Viscosity and Electrical Conductivity of Low-Activity Waste Glass Melts." Journal of Non-crystalline Solids 640, no. _:Art. No. 123119. PNNL-SA-197233. doi:10.1016/j.jnoncrysol.2024.123119
  • Hegde V.I., M. Peterson, S.I. Allec, X. Lu, T.S. Mahadevan, X.T. Nguyen, and J. Kalahe, et al. 2024. "Towards informatics-driven design of nuclear waste forms." Digital Discovery 3, no. 8:1450-1466. PNNL-SA-193635. doi:10.1039/D4DD00096J
  • Kalahe J., T.S. Mahadevan, X. Lu, J.D. Vienna, B.J. Riley, J. Du, and J. Du. 2024. "Insights on the structure and properties of sodium iron phosphate glasses from molecular dynamics simulations." Journal of Nuclear Materials 594. PNNL-SA-190406. doi:10.1016/j.jnucmat.2024.155004
  • Lu X., Z.D. Weller, V. Gervasio, and J.D. Vienna. 2024. "Glass Design Using Machine Learning Property Models with Prediction Uncertainties: Nuclear Waste Glass Formulation." Journal of Non-crystalline Solids 631. PNNL-SA-193529. doi:10.1016/j.jnoncrysol.2024.122907
  • Song Y., X. Lu, K. Wang, J.V. Ryan, M.M. Smedskjaer, J.D. Vienna, and M. Bauchy. 2024. "Unveiling the Effect of Composition on Nuclear Waste Immobilization Glasses' Durability by Nonparametric Machine Learning." npj Materials Degradation 8. PNNL-SA-190927. doi:10.1038/s41529-024-00458-6

2023

  • Gervasio V., C.E. Lonergan, J.D. Vienna, J.B. Lang, B.E. Westman, J. Reiser, and J.J. Neeway, et al. 2023. Enhanced Hanford Low-Activity Waste Glass Property Data Development: Phase 5 and Phase 6. PNNL-34331. Richland, WA: Pacific Northwest National Laboratory. Enhanced Hanford Low-Activity Waste Glass Property Data Development: Phase 5 and Phase 6
  • Lu X., L. Deng, S. Gin, B. Parruzot, J. Reiser, J.V. Ryan, and J.D. Vienna, et al. 2023. "Predicting initial dissolution rates using structural features from molecular dynamics simulations." Journal of the American Ceramic Society 106, no. 2:1025-1036. PNNL-SA-176987. doi:10.1111/jace.18850
  • Parruzot B., J. Reiser, X. Lu, J. Crum, R.A. Reyes, K.G. Finucane, and K. Witwer, et al. 2023. "Durability evaluation of glasses to immobilize Fukushima (1F) secondary waste using ASTM C1220 (MCC-1) testing." Journal of Non-Crystalline Solids: X 19. PNNL-SA-184084. doi:10.1016/j.nocx.2023.100197

2022

  • Deng L., X. Lu, J.D. Vienna, J. Du, and J. Du. 2022. "Structures of Vanadium-Containing Silicate and Borosilicate Glasses: Vanadium Potential Development and MD Simulations." Journal of Non-crystalline Solids 575. PNNL-SA-165363. doi:10.1016/j.jnoncrysol.2021.121223
  • Du J., M. Montorsi, S. Barbi, and X. Lu. 2022. "Rare Earth and Transition Metal Containing Glasses." In Atomistic Simulations of Glasses: Fundamentals and Applications, edited by J. Du and A.N. Cormack. 367-438. PNNL-SA-161582. doi:10.1002/9781118939079.ch12
  • Gunnell L., K. Manwaring, X. Lu, J.G. Reynolds, J.D. Vienna, and J. Hedengren. 2022. "Machine Learning with Gradient-based Optimization of Nuclear Waste Vitrification with Uncertainties and Constraints." Processes 10, no. 11:Art. No. 2365. PNNL-SA-178239. doi:10.3390/pr10112365

2021

  • Du J., X. Lu, S. Gin, J. Delaye, L. Deng, M. Taron, and N. Bisbrouck, et al. 2021. "Predicting the Dissolution Rate of Borosilicate Glasses using QSPR analysis based on molecular dynamics simulations." Journal of the American Ceramic Society 104, no. 9:4445-4458. PNNL-SA-159332. doi:10.1111/jace.17857
  • Lu X., D. Kim, and J.D. Vienna. 2021. "Impacts of constraints and uncertainties on projected amount of Hanford low-activity waste glasses." Nuclear Engineering and Design 385. PNNL-SA-164696. doi:10.1016/j.nucengdes.2021.111543
  • Lu X., I. Sargin, and J.D. Vienna. 2021. "Predicting nepheline precipitation in waste glasses using ternary submixture model and machine learning." Journal of the American Ceramic Society 104, no. 11:5636-5647. PNNL-SA-159789. doi:10.1111/JACE.17983
  • Lu X., J. Reiser, B. Parruzot, L. Deng, I. Gussav, J. Neuefeind, and T.R. Graham, et al. 2021. "Effects of Al:Si and (Al+Na):Si Ratios on the Properties of the International Simple Glass, Part II: Structure." Journal of the American Ceramic Society 104, no. 1:183-207. PNNL-SA-152946. doi:10.1111/jace.17447
  • Lu X., L. Deng, J. Du, J. Du, and J.D. Vienna. 2021. "Predicting boron coordination in multicomponent borate and borosilicate glasses using analytical models and machine learning." Journal of Non-crystalline Solids 553. PNNL-SA-155665. doi:10.1016/j.jnoncrysol.2020.120490
  • Lu X., L. Deng, S.A. Saslow, H. Liu, C.J. Benmore, B. Parruzot, and J. Reiser, et al. 2021. "Vanadium Oxidation States and Structural Role in Aluminoborosilicate Glasses: An Integrated Experimental and Molecular Dynamics Simulation Study." Journal of Physical Chemistry B 125, no. 44:12365-12377. PNNL-SA-162939. doi:10.1021/acs.jpcb.1c07134
  • Reiser J., X. Lu, B. Parruzot, H. Liu, T. Subramani, H. Kaya, and R.M. Kissinger, et al. 2021. "Effects of Al:Si and (Al + Na):Si ratios on the properties of the international simple glass, part I: Physical properties." Journal of the American Ceramic Society 104, no. 1:167-182. PNNL-SA-152622. doi:10.1111/jace.17449

2019

  • Kaspar T.C., J.V. Ryan, C.G. Pantano, J.A. Rice, C. Trivelpiece, N. Hyatt, and C.L. Corkhill, et al. 2019. "Physical and optical properties of the International Simple Glass." npj Materials Degradation 3. PNNL-SA-134932. doi:10.1038/s41529-019-0069-2
  • Lu X., R.F. Sun, L.P. Huang, J.V. Ryan, J.D. Vienna, and J. Du. 2019. "Effect of vanadium oxide addition on thermomechanical behaviors of borosilicate glasses: Toward development of high crack resistant glasses for nuclear waste disposal." Journal of Non-crystalline Solids 515. PNNL-SA-146047. doi:10.1016/j.jnoncrysol.2019.04.009

2017

  • Lu X., D.K. Schreiber, J.J. Neeway, J.V. Ryan, J. Du, and J. Du. 2017. "Effects of Optical Dopants and Laser Wavelength on Atom Probe Tomography Analyses of Borosilicate Glasses." Journal of the American Ceramic Society 100, no. 10:4801-4815. PNNL-SA-127099. doi:10.1111/jace.14987

2016

  • Lu X., J.J. Neeway, J.V. Ryan, and J. Du. 2016. "Influence of low concentration V and Co oxide doping on the dissolution behaviors of simplified nuclear waste glasses." Journal of Non-crystalline Solids 452. PNNL-SA-119799. doi:10.1016/j.jnoncrysol.2016.08.026