[My Picture] Axel van de Walle

Former PhD student in Prof. G. Ceder's research group (SCRAM) Department of Materials Science and Engineering (DMSE), MIT.
Now Post-doctoral fellow in Prof. M. Asta Research group in the Department of Materials Science and Engineering, Northwestern University.

See my more recent web page at Caltech.

Contact Information

e-mail: avdw@alum.mit.edu.remove
phone: (847) 491-2232
fax: (847) 491-7820

Research Interests

The determination of phase diagrams from first principles is among the most important steps required to build a "virtual laboratory" where materials could be designed without relying on experimental input. (More on this...)

Automating First-Principles Phase Diagram Calculations

[MAPS logo] The MIT Ab initio Phase Stability (MAPS) code

Lattice Vibrations in Alloys

When determining the free energy of a solid alloy, the effect of lattice vibrations is routinely neglected, mainly on the basis on computational simplicity rather than on a formal justification.

My main research objectives are thus

  • to improve our understanding of the factors which determine when lattice vibrations have a significant impact on the thermodynamics of an alloy;
  • and to develop practical ways to include vibrational effects in phase diagram calculations.
[Lattice vibrations]
As an example of this type of investigation, here is the effect of the state of order on the phonon density of states in the order-disorder transistion of Ni3Al.

[Phonon DOS]

Fun!