Background: This research aims to unlock the potential of carbonated fluorapatite (C-FAP) in addressing critical global challenges such as carbon capture, sustainable biomaterials, and environmental remediation. The work is centered on developing a deep understanding of the material's structural, mechanical, and functional properties, achieved through:
Advancing Computational Methodologies: Establishing accurate Density Functional Theory (DFT) frameworks for modeling apatites, ensuring reliable insights into their atomic-scale behavior.
Bridging Simulations and Experiments: Benchmarking Molecular Dynamics (MD) force fields against DFT predictions and experimental observations, enabling precise simulation of apatite systems.
Unveiling Temperature-Dependent Properties: Characterizing how structural and mechanical properties of C-FAP evolve with temperature, providing a foundation for real-world applications in extreme environments.
Enhancing Material Stability: Investigating the stability of carbonate incorporation and its effects on bonding configurations, revealing how carbonate content influences material performance across concentrations and temperatures.
Optimizing Ionic Mobility and Expansion: Examining carbonate ion diffusion mechanisms and determining thermal expansion coefficients, critical for applications in energy storage, biomaterials, and environmental technologies.
Background: This research addresses critical limitations in the conventional Density Functional Theory (DFT) based method for calculating single crystal elastic constants, which relies on the assumption that the Cauchy-Born rule holds true for all crystal symmetries under boundary displacement-induced strain.
Innovative Methodology: Developed a computational approach that incorporates non-affine displacements—accounting for realistic atomic rearrangements post-strain—overcoming the constraints of traditional affine deformation models.
Introduction of ElastiQ Toolkit: Designed and implemented ElastiQ, a Python-based toolkit capable of calculating single-crystal elastic constants with exceptional precision. This tool is compatible with both DFT and Molecular Dynamics (MD) simulations, bridging the gap between theoretical accuracy and practical usability.
Background: Nitinol, a nickel-titanium alloy, is renowned for its shape memory and superelastic properties, making it ideal for aerospace and biomedical applications. Its fatigue behavior under cyclic loads, driven by martensitic phase transformations, significantly affects its performance. This work aims to
- Construct force-field parameter for appropriate MD modeling of Nitinol
- Study the effects alloying elements like Mo, Cu, W, and Fe further influence its phase stability, fatigue resistance, and mechanical properties, enabling its optimization for demanding environments.
Background: Sodium-ion batteries (SIBs) offer a cost-effective alternative to lithium-ion batteries, leveraging the abundance of sodium. NASICON-type solid electrolytes are particularly promising due to their high ionic conductivity and stability. This study employs:
- DFT simulations to investigate the electronic structure and atomic-level ion migration pathways in
NASICON materials, advancing the understanding of their ionic diffusion mechanisms.