Overview of theoretical and computational materials science research interests

Theoretical and Computational Materials Science Nanomechanics · Atomistic Materials Degradation · Thermal Transport

Levi Felix's Homepage

About me

I am currently a Postdoctoral Research Associate in the Department of Materials Science and NanoEngineering at Rice University.

Materials performance and lifetime are governed by atomic-scale mechanisms, often under conditions difficult to probe experimentally, such as extreme temperatures and stresses. My research focuses on understanding how atomic structure, bonding, and defects influence properties such as mechanical strength, heat transport, and degradation resistance. My recent research has focused on machine learning methods, particularly equivariant neural networks and deep learning interatomic potentials, to explore these mechanisms at larger scales.

Research Interests

Machine learning interatomic potential workflow for zirconium carbide

Machine Learning Interatomic Potentials

Machine learning interatomic potentials carry first-principles accuracy into the long molecular-dynamics trajectories required for transport calculations. We train a DeepMD potential to reproduce the energetics and forces of point defects in zirconium carbide (ZrC), enabling long-timescale simulations of defect-controlled thermal conductivity through the Green–Kubo formalism at high temperatures.

Thermal transport calculations and conductivity trends

Thermal Transport

We combine linear response theory with equilibrium and non-equilibrium molecular dynamics to investigate thermal transport in regimes governed by strong anharmonic effects, including ultrahigh temperatures and structures with dynamical defects. These approaches connect heat-current fluctuations and imposed temperature gradients to thermal conductivity over the long trajectories needed to resolve transport accurately.

Ammonium perchlorate surface morphology and sublimation

Atomistic Materials Degradation

This research connects quantum chemical calculations and transition state theory to identify rate-limiting steps in chemical degradation processes, including water-driven stress corrosion cracking and the thermal decomposition and sublimation of multicomponent perchlorate crystals. First-principles and density functional tight-binding calculations, combined with metadynamics, are used to resolve these rare events at the atomic scale.

Mechanical response of carbon nanomaterials and architected carbon structures

Nanomechanics

My earlier research focused on the mechanical response of carbon nanomaterials and architected carbon structures, combining density functional theory, molecular dynamics, and mechanical modeling to understand deformation from the atomistic to 3D-printed architectures as a macroscale surrogate models.

Publications

Google Scholar
  1. 2026

    Defect-Controlled Thermal Conductivity of ZrC at High Temperatures from First Principles

    In Preparation

    C. Zhang*, L. C. Felix*, B. I. Yakobson

    In Preparation (2026)

    * These authors contributed equally to this work.

  2. 2026

    CompMat-Bench: Benchmarking AI Agents for Computational Materials Science

    ARXIV

    C. Zhang, L. Felix, J.-J. Zhang, X. Li, X. Jiang, T. Jiang, S. Mishra, X. Qin, B. I. Yakobson

    arXiv preprint arXiv:2610.00636 (2026)

  3. 2026

    Synthesis of Ultralow-Work-Function Bilayer Borophene on Iridium

    DOI

    H. Li, A. Tsui, L. C. Felix, F. Sun, C. Lamarca, B. I. Yakobson, M. C. Hersam

    Nano Letters 26(39), 13536–13542 (2026)

  4. 2026

    Composition-Tunable Optoelectronic Properties of Gyroid Schwarzites: A First-Principles Materials Design Study

    DOI

    J. de Lima, R. M. Tromer, L. C. Felix, D. S. Galvao, C. F. Woellner

    Physical Chemistry Chemical Physics 28(31), 19028–19037 (2026)

  5. 2026

    Topochemistry of Ammonium Perchlorate: How Surface Morphology Mediates Its Sublimation

    L. C. Felix, E. S. Penev, M. Sun, B. I. Yakobson

    The Journal of Physical Chemistry Letters 17(31), 9031–9037 (2026) DOI

  6. 2026

    Kapitza Resistance and Thermal Transport in Knotted Graphene Nanoribbons

    L. C. Felix, M. L. Pereira Junior, G. S. L. Fabris, A. F. F., D. S. Galvão

    Applied Surface Science 742, 167187 (2026) DOI

  7. 2025

    Schwarzites and triply periodic minimal surfaces: from pure topology mathematics to macroscale applications

    L. C. Felix, R. Ambekar, R. M. Tromer, C. F. Woellner, V. Rodrigues, P. M. Ajayan, ...

    Small 21(28), 2400351 (2025) DOI

  8. 2025

    Ab Initio Molecular Dynamics Insights into Stress Corrosion Cracking and Dissolution of Metal Oxides

    L. C. Felix, Q. K. Li, E. S. Penev, B. I. Yakobson

    Materials 18(3), 538 (2025) DOI

  9. 2024

    Transforming Two-Dimensional Carbon Allotropes into Three-Dimensional Ones through Topological Mapping: The Case of Biphenylene Carbon (Graphenylene)

    R. M. Tromer, L. C. Felix, R. H. Baughmann, D. S. Galvao, C. F. Woellner

    The Journal of Physical Chemistry A 128(35), 7346-7352 (2024) DOI

  10. 2024

    Atomic-resolution vibrational mapping of bilayer borophene

    H. Li, L. C. Felix, Q. Li, Q. Ruan, B. I. Yakobson, M. C. Hersam

    Nano Letters 24(34), 10674-10680 (2024) DOI

  11. 2024

    Hydrogen atom/molecule adsorption on 2D metallic porphyrin: A first-principles study

    R. M. Tromer, I. M. Felix, L. C. Felix, L. D. Machado, C. F. Woellner, D. S. Galvao

    Chemical Physics 577, 112142 (2024) DOI

  12. 2023

    Influence of cluster sources on the growth mechanisms and chemical composition of bimetallic nanoparticles

    M. Moreira, L. C. Felix, E. Cottancin, M. Pellarin, D. Ugarte, M. Hillenkamp, ...

    The Journal of Physical Chemistry C 127(4), 1944-1954 (2023) DOI

  13. 2022

    The role of the extrafibrillar volume on the mechanical properties of molecular models of mineralized bone microfibrils

    A. C. S. de Alcântara, L. C. Felix, D. S. Galvao, P. Sollero, M. S. Skaf

    ACS Biomaterials Science & Engineering 9(1), 230-245 (2022) DOI

  14. 2022

    Mechanical properties of 3D-printed pentadiamond

    L. C. Felix, R. S. Ambekar, C. F. Woellner, B. Kushwaha, V. Pal, C. S. Tiwary, ...

    Journal of Physics D: Applied Physics 55(46), 465301 (2022) DOI

  15. 2022

    Devising bone molecular models at the nanoscale: from usual mineralized collagen fibrils to the first bone fibers including hydroxyapatite in the extra-fibrillar volume

    A. C. S. Alcântara, L. C. Felix, D. S. Galvão, P. Sollero, M. S. Skaf

    Materials 15(6), 2274 (2022) DOI

  16. 2022

    Mechanical response of pentadiamond: A DFT and molecular dynamics study

    L. C. Felix, R. M. Tromer, C. F. Woellner, C. S. Tiwary, D. S. Galvao

    Physica B: Condensed Matter 629, 413576 (2022) DOI

  17. 2022

    Mechanical properties of 3D printed macroscopic models of schwarzites

    V. Gaal, L. C. Felix, C. F. Woellner, D. S. Galvao, C. S. Tiwary, M. A. d'Ávila, ...

    Nano Select 3(2), 450-458 (2022) DOI

  18. 2022

    Guided fractures in graphene mechanical diode-like structures

    L. C. Felix, D. S. Galvao

    Physical Chemistry Chemical Physics 24(22), 13905-13910 (2022) DOI

  19. 2021

    Optoelectronic properties of amorphous carbon-based nanotube and nanoscroll

    R. M. Tromer, L. C. Felix, L. A. Ribeiro, D. S. Galvao

    Physica E: Low-dimensional Systems and Nanostructures 130, 114683 (2021) DOI

  20. 2021

    A DFT investigation of the electronic, optical, and thermoelectric properties of pentadiamond

    R. M. Tromer, L. C. Felix, C. F. Woellner, D. S. Galvao

    Chemical Physics Letters 763, 138210 (2021) DOI

  21. 2020

    Electronic and transport properties of anisotropic semiconductor quantum wires

    S. M. Cunha, D. R. da Costa, L. C. Felix, A. Chaves, J. M. Pereira Jr

    Physical Review B 102(4), 045427 (2020) DOI

  22. 2020

    On the mechanical properties and thermal stability of a recently synthesized monolayer amorphous carbon

    L. C. Felix, R. M. Tromer, P. A. S. Autreto, L. A. Ribeiro Junior, D. S. Galvao

    The Journal of Physical Chemistry C 124(27), 14855-14860 (2020) DOI

  23. 2020

    On the structural stability and optical properties of germanium-based schwarzites: a density functional theory investigation

    R. M. Tromer, L. C. Felix, C. F. Woellner, D. S. Galvao

    Physical Chemistry Chemical Physics 22(28), 16286-16293 (2020) DOI

  24. 2020

    Mechanical properties of diamond schwarzites: from atomistic models to 3D-printed structures

    L. C. Felix, V. Gaál, C. F. Woellner, V. Rodrigues, D. S. Galvao

    MRS Advances 5(33-34), 1775-1781 (2020) DOI

  25. 2020

    Mechanical and energy-absorption properties of schwarzites

    L. C. Felix, C. F. Woellner, D. S. Galvao

    Carbon 157, 670-680 (2020) DOI

Recognitions

  1. 2022

    Recognition Award from NIST for oral presentation on Symposium DS02: Advanced Manufactured Materials—Innovative Experiments, Computational Modeling and Applications at MRS Spring Meeting 2022 in Honolulu-HI, United States.

  2. 2021

    Best Poster Award on Symposium EQ20: Beyond Graphene 2D Materials Synthesis, Properties and Device Applications at MRS Fall Meeting 2021 in Boston-MA, United States.

  3. 2016

    Magna Cum Laude on Bachelor of Physics at Federal University of Ceará in Fortaleza-CE, Brazil.

Contact Me

For research discussions, collaborations, or other inquiries, feel free to message me.