Home page of Anh Khoa Augustin LU

Welcome to the website of Anh Khoa Augustin Lu !

I am currently an assistant professor at the University of Tokyo.

You can find information about my research activities on this website.

My research interests are the structure-properties relations in materials. By the use of atomistic simulation methods such as molecular dynamics and first-principles calculations combined with machine learning, the structure and properties of new materials can be evaluated and tailored to develop new applications. The materials studied at this moment are silica, metallic glasses and two-dimensional materials.

Amorphous materials, particularly metallic glasses, display outstanding mechanical properties, when prepared under appropriate conditions. However, unlike for crystals, their atomic structure remains poorly understood. Indeed, the relation between the measured and computed atomic configurations, and the observed macroscopic properties is yet to be uncovered. While crystals have both short-range and long-range order and can be represented by periodic structures, whose number is limited, metallic glasses only have a short-range order. Therefore, there is an infinite number of structures in these amorphous materials. In that respect, by the use of atomistic modeling techniques, we aim at uncovering the origin the relationship between the structure and the properties of metallic glasses.

The advent of graphene has triggered the development of the field of two-dimensional materials. This class of materials now comprises a large number of representatives, spanning from transition metal dichalcogenides to Xenes (where X = Si, Ge, Sn, P, ...) and new structures and compositions are predicted and/or demonstrated experimentally at a rapid pace. Atomistic modeling methods such molecular dynamics simulations and first-principles calculations provide powerfuls tools to explore the potential of these materials for future applications in various fields such as nanoelectronics, photonics, spintronics or energy storage.

To analyze sructural properties beyond the first-neighbor shell, new methodologies need to be developed. By employing dimensionality reduction methods and appropriate descriptors, subtle structural differences can be detected.