Large-Scale Atomistic Modeling

We develop and employ large-scale atomistic simulations to study materials phenomena governed by longer length and time scales, including:

• Dynamic mechanisms of Li stripping and plating at Li/solid-electrolyte interfaces — including pore formation and contact loss driven by a nanometer-thin disordered interfacial defect layer, the diffusion and stack-pressure effects that control stripping/plating uniformity, and multi-step Li crystallization through disordered intermediate states. These atomistic failure and crystallization mechanisms are broadly generalizable to other metal-anode systems beyond Li, including Na, Mg, and Zn. Adv. Mater. 33, 2008081 (2021); Angew. Chem. Int. Ed. 60, 21494 (2021); Nat. Commun. 14, 2986 (2023)
• High-entropy materials — modeling the disorder-to-order transitions and structural stability that govern the formation of complex, multi-element nanoparticles. Sci. Adv. 8, eabm4322 (2022); Nat. Catal. 4, 62-70 (2021)
• Phase-change mechanisms: crystallization, disordering, phase transition, phase segregation. Nat. Commun. 14, 2986 (2023); Sci. Adv. 8, eabm4322 (2022); arXiv:2604.27120
• Mechanical deformation, friction, and nanoindentation — connecting grain-boundary sliding and interfacial friction to macroscopic deformation mechanisms, strength, and toughness, spanning nanoscale friction laws, tensile testing, and nanoindentation. Nature 457, 1116-1119 (2009); Phys. Rev. B 80, 155438 (2009); Phys. Rev. B 81, 035405 (2010); J. Phys. D: Appl. Phys. 44, 405401 (2011); Appl. Phys. Lett. 90, 181926 (2007)

Computation Prediction Confirmed

• We predicted that Li(110)/solid-electrolyte interfaces resist interfacial nanopore formation and enable much higher cycling rates by preserving interfacial contact Angew. Chem. Int. Ed. 60, 21494 (2021) → confirmed experimentally: an annealing strategy fabricated Li(110)/SE-SEI interfaces with the predicted enhanced performance Nat. Synth. 4, 552-561 (2025)
• We predicted that Li first deposits in an amorphous form at the solid-electrolyte interface before transitioning into crystalline BCC Nat. Commun. 14, 2986 (2023) → confirmed experimentally: direct observation of this deposition pathway, with critical implications for dendrite growth Nat. Mater. 24, 581-588 (2025)