Purdue University Graduate School
Purdue_University_Thesis___Juan_C__Verduzco_HammerRR.pdf (16.38 MB)

A quest for better battery materials: Accelerating discovery through efficient exploration and rational design

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posted on 2023-07-21, 15:22 authored by Juan Carlos Verduzco GastelumJuan Carlos Verduzco Gastelum

The Materials Genome Initiative (MGI) has established guidelines to accelerate the discovery, development, and implementation of advanced materials in order to address current and future challenges. A key area of interest is the pressing need for more efficient energy storage systems to support technologies such as electric vehicles and renewable energies. In this work, we present an Integrated Computational Materials Engineering approach for the development of novel solid-state electrolyte materials. In particular, we embark on a quest to unravel the potential of ceramic garnet lithium lanthanum zirconium oxide (LLZO) for next-generation battery technologies.

Our exploration begins with an overview of the current state of the Materials Innovation Infrastructure (MII) and our rationale behind choosing LLZO. Through the use of machine learning techniques and molecular dynamics simulations, we aim for efficient material optimization. Our findings are reinforced through experiments by using these materials as inorganic fillers in composite polymer electrolytes. Our findings demonstrate that the combined use of these complementary techniques facilitates the discovery of potential alternative solid-state electrolytes. Finally, we propose future research directions in materials science for the design of advanced materials using these integrated approaches. 


National Science Foundation 1922316-DMR (Designing Materials to Revolutionize and Engineer our Future)

CONACYT 0709710

National Science Foundation EEC-1227110 (Network for Computational Nanotechnology)


Degree Type

  • Doctor of Philosophy


  • Materials Engineering

Campus location

  • West Lafayette

Advisor/Supervisor/Committee Chair

Alejandro Strachan

Advisor/Supervisor/Committee co-chair

Ernesto E. Marinero

Additional Committee Member 2

Jeffrey P. Youngblood

Additional Committee Member 3

Arun Mannodi Kanakkithodi

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