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Anh Khoa Augustin Lu

Welcome to the website of Anh Khoa Augustin Lu!

I am currently postdoctoral researcher at the Mathematics for Advanced Materials - Open Innovation Laboratory, a collaboration between Tohoku University and AIST.

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

Personal details

Name Anh Khoa Augustin Lu
Country Belgium
Position Postdoctoral researcher
Research group MathAM-OIL
Hobbies Piano, football
Favourite dish Phở bò

Detailed resume

Research interests

My research interests cover the topics of atomistic modeling. By the use of modeling methods such as molecular dynamics and first-principles calculations, the structure and properties of new materials can be evaluated for future applications. The materials studied at this moment are metallic glasses and two-dimensional materials.

Metallic glasses

Metallic glass

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.

Two-dimensional materials

Two-dimensional material

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.

Publication highlights

  • Lu, A.; Nishio, K.; Morishita, T.; Ohara, K.; Lu, Z.; Hirata, A.
    Frank-Kasper Z16 local structures in Cu-Zr metallic glasses.
    Phys. Rev. B, 102, 184201 (2020)
  • Lu, A.; Yayama, T.; Morishita, T.; Spencer, M.; Nakanishi, T.
    Uncovering new buckled structures of bilayer GaN: a first-principles study.
    J. Phys. Chem. C, 123(3), 1939-1947 (2019)
  • Lu, A.; Pourtois, G.; Luisier, M.; Radu, I. P.; Houssa, M.
    Impact of layer alignment on the behavior of MoS2|ZrS2 tunnel field effect transistors: An ab-initio study.
    Phys. Rev. Appl., 8, 034017 (2017)
  • Lu, A.; Houssa, M.; Radu, I. P.; Pourtois G.
    Towards an understanding of the electric field-induced electrostatic doping in Van der Waals heterostructures: a first-principles study.
    ACS Appl. Mater. Interfaces, 9, 7725-7734 (2017)

Full publication list

Contact information

Interested in a collaboration? Feel free to contact me:

Anh Khoa Augustin Lu
Katahira 2-1-1, Aoba-ku, Sendai 980-8577
e-mail: augustin[dot]lu[at]aist.go.jp