Design Rules for Engineering Interfaces of Energy Materials

My research goal is to obtain comprehensive understanding of transport phenomena and structural/phase transitions at internal interfaces and surfaces of inorganic materials. I seek to establish a research program that will develop interface structure-property relationships through computational investigations to enable design of nanostructured materials. My group will address the scientific grand challenge of designing materials with atom-by-atom control and the technological grand challenge of low-cost energy production, high-density energy storage, and no-loss energy distribution.

In the immediate future my research group will focus on the technological areas of

• accelerating ion transport in nanostructured ceramics for solid-oxide fuel cells
• storing/retrieving hydrogen easily in metals such as magnesium nanoparticles
• increasing realizable lithium storage capacity of nanostructured silicon
• trapping/removing radiation induced defects in nanostructured structural materials

We will strive to advance surface and interface science through

• comprehensive understanding of transport phenomena at buried interfaces in ceramics, metals, and earth-abundant materials such as silicon and magnesium
• comprehensive understanding of interface phase transitions
• development of atomistically-informed analytical and mesoscopic models that relate interface properties to its structure

In pursuing above mentioned scientific and technological goals, we will

• develop computational methods to study atomic structure and phenomena not accessible by existing ones such as transport by collective motion of atoms
• develop empirical potentials that describe accurately
• charge distribution and transfer at ceramic-ceramic and metal-ceramic interfaces
• chemical reactions such as hydrogenation of magnesium and lithiation of silicon
• participate in multi-investigator programs, especially with experimental investigators