Curriculum Vitae

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Education

Ph.D. Materials Engineering, Purdue University (in progress) Aug. 2021 - Present

  • Committee: Dr. Alejandro Strachan, Dr. Arun Mannodi, Dr. Babak Anasori, Dr. Rahim Rahimi
  • Specialization in Computational Science and Engineering

B.S. Materials Science & Applied Physics, Ohio State University Aug. 2017 - May 2021

  • Magna Cum Laude
  • Honors Research Distinction

Research Experience

Graduate Research, Purdue University

Aug. 2021 - Present
Advisor: Dr. Alejandro Strachan

  • Established group infrastructure for state-of-the-art high-throughput density functional theory (DFT) workflows, with over 90,000 completed calculations stored in a central database
  • Implemented workflows for geometric relaxation, elastic constants, phonons, electronic band structure, convex hull stability, FTIR, equations of state, and machine-learned interatomic potential training
  • Studied stability and synthesizability of MXenes, their precursors, as well as layered and high-entropy carbides
  • Developed and deployed Quantum ESPRESSO workflows on nanoHUB, supporting over 200 users and enabling more than 120,000 simulations

Undergraduate Research, Ohio State University

Jan. 2019 – May 2021
Advisor: Dr. Hamish Fraser

  • Developed a MATLAB-based app for stereographic projection and trace analysis
  • Performed SEM with OSU’s Center for Electron Microscopy and Analysis

Jan. 2020 – May 2021
Advisor: Dr. Wolfgang Windl

  • Studied goniopolar materials by calculating band structures of TMDs using VASP
  • Obtained honors research distinction through undergraduate thesis

Publications

  • Wyatt, B. C., Thakur, A., Nykiel, K., Hood, Z. D., Adhikari, S. P., Pulley, K. K., Highland, W. J., Strachan, A., Anasori, B. Design of Atomic Ordering in Mo2Nb2C3Tx MXenes for Hydrogen Evolution Electrocatalysis. Nano Lett. https://doi.org/10.1021/acs.nanolett.2c04287 (2023).
  • Nykiel, K. Strachan, A. High-throughput density functional theory screening of double transition metal MXene precursors. Sci Data 10, 827 https://doi.org/10.1038/s41597-023-02755-2 (2023).
  • Chen, C.-C., Appleton, R. J., Nykiel, K., Mishra, S., Yao, S., Strachan, A. How accurate is density functional theory at high pressures? Computational Materials Science 247, 113458 https://doi.org/10.1016/j.commatsci.2024.113458 (2025).
  • Lee, B. H., Nykiel, K., Hallberg, A. E., Rider, B. Strachan, A. Thermodynamic fidelity of generative models for Ising system. Journal of Applied Physics 137, 124901 https://doi.org/10.1063/5.0251876 (2025).
  • Chen, C.-C., Appleton, R. J., Mishra, S., Nykiel, K. - Strachan, A. Discovery of new high-pressure phases – integrat- ing high-throughput DFT simulations, graph neural networks, and active learning. npj Comput Mater 11, 191 https://doi.org/10.1038/s41524-025-01682-7 (2025).
  • Nykiel, K., Wyatt, B., Anasori, B. Strachan, A. Exploration of Hexagonal, Layered Carbides and Nitrides as Ultra-High Temperature Ceramics. Preprint at https://doi.org/10.48550/arXiv.2508.18455 (2025).

Teaching Experience

Graduate Teaching Assistant, Purdue University Jan. 2023 - May 2023

  • Taught Materials Processing Lab, an undergraduate course covering the processing of metals, ceramics, and polymers
  • Led lab sessions and coordinated student final design projects

Mentoring Experience

Graduate Student Mentor, MNT-CURN May 2023 - Sept. 2023, May 2024 - Sept. 2024

  • Mentored three undergraduates through the Micro Nano Technology Collaborative Undergraduate Research Network (MNT-CURN)
  • Used statistical natural langugage processing and large language models to analyze trends of expert selection in news articles

Graduate Student Mentor, Purdue University May 2022 - Dec. 2022

  • Mentored one high school student / later undergrad through Purdue University
  • Simulated 2D ising model of ferromagnetism using markov chain monte carlo, later trained generative models on ising trajectories

Honors and Awards

MaRDA Best Graduate Student Poster Award Mar. 2023

  • Awarded for presenting at the Spring 2023 Materials Research Data Alliance Conference

Presentations and Invited Lectures

Oral Presentation, “Synthesis of Novel Rare-Earth MXenes Using Density Functional Theory and Optimal Experiment Design,” Materials Research Society, Apr. 2025, Seattle, WA.

Poster Presentation, “Exploration of Stacked MXenes as Precursors to Ultra-High Temperature Ceramics,” EPW School on Electron-Phonon Physics, Jun. 2024, Austin, TX.

Oral Presentation, “Exploration of Stacked MXenes as Precursors to Ultra-High Temperature Ceramics,” Materials Research Society, Apr. 2024, Seattle, WA.

Oral Presentation, “Semi-Supervised Prediction of Double-Transition Metal MXene Stability,” Materials at Purdue Symposium, May 2023, West Lafayette, IN.

Oral Presentation, “Semi-Supervised Prediction of Double-Transition Metal MXene Stability,” Materials Research Society, Apr. 2023, San Francisco, CA.

Oral Presentation, “Semi-Supervised Prediction of Double-Transition Metal MXene Stability,” Materials Research Data Alliance Conference, Mar. 2023, Virtual.