My Research

The why's and how's of materials formation

I am a computational researcher interested in new materials, why they form, and how to predict their properties. My research primary experience comes from a range of projects throughout my PhD in the fields of materials physics, synthesis science, and corrosion science. Below are descriptions of my research topics, links to a number of my research papers, and recorded oral presentations.

Explore a full list of research publications through my Google Scholar or linked CV.

Research Awards

2022 MRS Spring Meeting Silver Graduate Student Award

2021, 2022 The Graduate School Travel Scholarship

2021 Weertman Doctoral Fellowship

2021 TMS Student Travel Grant

2021 ASM Chicago Regional Chapter Graduate Student Scholarship

2020 PPG Travel Grant

2020 APS DCMP Graduate Student Travel Award

2017 Samuel Maron Memorial Award for Excellence in Polymer Research

2017 3rd place in Saint-Gobain engineering competition, 1st place in semifinals

Computation as a tool to discover new materials and their exciting properties

Synthesis Science

Predicting the conditions necessary to synthesize new materials is challenging. We use an expanded toolkit of thermodynamic (predominance) models to understand how materials stability can inform experimental realization.

Materials Physics

Density functional theory and its associated methods are powerful tools to probe the structure-property interplay. We have leveraged these to understand molybdenum-based nitrides and oxynitrides, including for the prediction of a new metal-insulator transition material.

Corrosion Science

The U.S. spends approximately 3% of its GDP per year ($276 billion in 1998) on corrosion related costs. We model thermodynamic contributions to corrosion with aqueous electrochemical (Pourbaix) diagrams, including for important copper and lead scales in legacy infrastructure.

L.N. Walters, J.R. Scully, J.M. Rondinelli, “Revealing O2-free corrosion of copper for high pressure applications” 2022. (In preparation)
J. Zhang, S. Shen, M. Wang, D. Puggioni, W. Xing, X. Xu, Y. Lyu, L.N. Walters, L. Liu, Y. Wang, H. Peng, H. Ishizuka, D. Yi, T. Nan, Z. Sheng, Q. He, S. Zhou, R. Yu, N. Nagaosa, C.W. Nan, Y. Tokura, J.M. Rondinelli, P. Yu, "An intrinsic Ferromagnetic Polar Metal by Design" 2022. (under review)
L.N. Walters, J.M. Rondinelli, “Revealing Anti-Anatase as a Robustly Metallic Advanced Ceramic Through a First-Principles Investigation of Tetragonal Mo2N” J. Phys. Mater., 2022. (under review
C. Zhang, Y. Wang, K.R. Kamp, L.N. Walters, F. Ding, J.M. Rondinelli, K.R. Poeppelmeier, "The Crystal Structure of BaZn2Se2(OH)2 Featuring Brownmillerite-Type Layers" Z. anorg. allg. Chem., 2023.
L.N. Walters, A.T. Tai, R.J. Santucci, J.R. Scully, J.M. Rondinelli, "Modern Thermodynamic Model for Stable Scale Formation in Legacy Lead Piping" J. Phys. Chem. C, 2022.
L.N. Walters*, E.L. Wang*, J.M. Rondinelli, “Development of a quantitative down-selection descriptor for corrosion resistant materials design” J. Phys. Chem. Lett., 2022. *authors contributed equally (article featured with supplemental cover)
C. Zhang, J. He, R. McClain, H. Xie, S. Cai, L.N. Walters, J. Shen, J.M. Rondinelli, M. Kanatzidis, C. Wolverton, V.P. Dravid, K.R. Poeppelmeier, “Low Thermal Conductivity in Heteroanionic Materials with Layers of Homoleptic Polyhedra” J. Am. Chem. Soc., 2022.
L.N. Walters, L.F. Huang, J.M. Rondinelli, "First-Principles-Based Prediction of Electrochemical Oxidation and Corrosion of Copper under Multiple Environmental Factors"J. Phys. Chem. C, 2021.
L.N. Walters*, C. Zhang*, V.P. Dravid, K.R. Poeppelmeier, J.M. Rondinelli, "First-principles Hydrothermal Synthesis Design and Verification of Quaternary Heteroanionic Oxychalcogenides" Chem. Mater., 2021. *authors contributed equally
N.J. Szymanski*, L.N. Walters*, D. Puggioni, J.M. Rondinelli, “Design of a Heteroanionic Material Exhibiting a Peierls Metal-Insulator Transition” Phys. Rev. Lett., 2019. *authors contributed equally
X. Lang, E. X. Xu, Y. Wei, L.N. Walters, M.J.A. Hore, “Isomeric and Structural Effects in Polymer Cononsolvent Systems” Polymer, 2019.
N.J. Szymanski, L.N. Walters, O. Hellman, D. Gall, S.V. Khare. “Dynamical Stabilization in Delafossite Nitrides for Solar Energy Conversion” J. Mater. Chem. A, 2018.

Explore a full list of research publications through my Google Scholar or linked CV.