MRS Meetings and Events


DS01.05.05 2022 MRS Fall Meeting

Exploration of Relationship Between Phonons and Cathode Behavior of Battery Materials Using Density Functional Theory

When and Where

Nov 29, 2022
8:00pm - 10:00pm

Hynes, Level 1, Hall A



Solomon Murdock1,Hillary Smith1

Swarthmore College1


Solomon Murdock1,Hillary Smith1

Swarthmore College1
LiFePO<sub>4</sub> is a widely used battery cathode material. Both the rising cost of lithium and the environmental impact of lithium mining has sparked interest in alternative high performance cathode materials. NaFePO<sub>4</sub> has been proposed as an alternative to LiFePO<sub>4</sub> due to its similar chemical formula. Despite this similarity, the ground state structure of NaFePO<sub>4</sub> is maricite while LiFePO<sub>4</sub> has a triphylite structure. Both maricite and synthethetic triphylite NaFePO<sub>4</sub> have been observed to display poor cathode performance as compared with LiFePO<sub>4</sub>. We performed Density Functional Theory calculations using VASP (Vienna Ab Initio Simulation Package) to determine the phonon dispersions and density of states for LiFePO<sub>4</sub>, maricite NaFePO<sub>4</sub>, and triphylite NaFePO<sub>4</sub>. The relationship between cathode performance and lattice dynamics is explored for all three materials. A better understanding of the relationship between cathode performance and lattice vibrations will aid in the development of cathode technology.


electron-phonon interactions

Symposium Organizers

Wenhao Sun, University of Michigan
Alexandra Khvan, National Research Technological University
Alexandra Navrotsky, Arizona State University
Richard Otis, NASA Jet Propulsion Laboratory

Publishing Alliance

MRS publishes with Springer Nature