Sun, Xingsheng

Research Introduction – Sun Research Group @ UK

Our research interest lies in the fundamental questions raised by the broad range of time and length scales in understanding and predicting material properties. Whereas there is a significant body of work on multiscale modeling, two issues remain poorly understood: (1) how to bridge the gap of time scale at the nanoscale between atomic hopping (on the order of picoseconds) and mass diffusion (on the order of minutes); (2) how to understand the propagation of material uncertainties through different multi-length scales and then design cutting-edge novel materials in the applications of interest. In this regard, our research strives to bring high-fidelity numerical models and high-performance computational tools to the studies of long-term atomistic simulations, multiscale uncertainty quantification and concurrent goal-oriented materials-by-design. Our missions include advancing fundamental understanding of materials under different operating environments and making contributions to material design and discovery for diverse applications. The impact of our work lies in sustainable energy, batteries,  aerospace/ocean/civil structures, protection materials/structures, metamaterials, among others.

Project I: Long-term atomistic modelling and simulation

This work focuses on the development, assessment and application of a novel computational framework (Diffusive Molecular Dynamics, DMD) for the long-term, three-dimensional, deformation-diffusion coupled analysis of mass transport and heat transfer in nanomaterials. Applications include energy storage and conversion (e.g., fuel cells and lithium-ion batteries) and material failure mechanisms (e.g., diffusional creep and hydrogen embrittlement).

Participants:

PI - Prof. Xingsheng Sun, Added on MCC cluster on 03/24/2023 

Youyun Xu, Graduate, Added on LCC cluster 09/16/2022 

Kaijie Jin, Added on LCC cluster on 11/12/2022 

Rong Jin, Added on LCC cluster on 01/24/2023 

Software:

LAMMPS, PETSc/TAO, Ovito, MPI, MATLAB, Python, etc.

Project II: Uncertainty quantification and materials-by-design

We aim to quantify the model and parameter uncertainties involved in the multiscale modeling of materials and design advance novel materials/structures over lower-scale material properties. We develop advanced numerical methods and tools through exploiting the multiscale and hierarchical nature of material behaviors and leveraging all the known information about the uncertainties and the hierarchical structures.

Participants:

PI - Prof. Xingsheng Sun

Software:

DAKOTA, LS-DYNA, ABAQUS, Gmsh, MATLAB, Python, etc.

Grants:

Publications: