Axel van de Walle CV *

Curriculum Vitae

Axel van de Walle

Associate Professor

Box D

School of Engineering

Brown University

Providence, RI 02912

e-mail: aboyo4@r.postjobfree.com

home page: http://alum.mit.edu/www/avdw

phone: 401-***-****

Personal Information

Year of Birth: 1972

Citizenship: Canadian, US Permanent Resident.Spoken and Written Languages: English and French

Education

Ph. D. in Materials Science and Engineering (MIT, 2000)

Title: The Effect of Lattice Vibrations on Substitutional Alloy Thermodynamics

Advisor: Prof. Gerbrand Ceder

Recent Professional Experience

Associate Professor (July 2011present)

School of Engineering,

Brown University

.

Assistant Professor (July 2006June 2011)

Department of Applied Physics and Materials Science

Engineering and Applied Science Division,

California Institute of Technology

.

Senior Research Associate (

Jan 2004June 2006)

Physics; Chemistry; Materials Science and Engineering Departments,

Northwestern University

References: Mark Asta, Donald Ellis

Research Associate (Sep 2002 Dec 2003)

Post-doctoral Fellow (Sep 2000 Aug 2002)

Materials Science and Engineering Department, Northwestern University

Reference: Mark Asta

Axel van de Walle CV 2

Research Areas

Computational materials science, first-principles quantum mechanical calculations,

thermodynam-

ics and solid-state physics, with applications primarly to energy materials

(thermoelectrics, fuel cell

electrolytes, semiconductors for photovoltaic cells, battery electrodes, nuclear fuels,

high tempera-

ture alloys, catalysts).

Grants

1. Principal Investigator for the project Computational Search for Isostructural

Multicompo-

nent Alloys A Replacement Strategy for Refractory Materials, ONR ($250,000/1 yr, van

de Walle s share: $150,000/1 yr, beginning: July 1, 2011).

2. Principal Investigator for the project CAREER: Extending the lattice stability

framework

in ab initio alloy thermodynamics NSF Condensed Matter and Materials Theory program,

DMR-0953378, ($435,000/5 years, beginning: July 15, 2010).

3. Principal Investigator for the project The Generalized Cluster Expansion: A Tool for

Rep-

resenting Structure-Property Relationships,, NSF Condensed Matter and Materials Theory

program, DMR-0907669, ($306,000/3 years, beginning: September 15, 2009).

4. Principal Investigator for the project Computational design of high-melting-point

materials,

ONR ($250,000/1 yr, beginning: April 1, 2010).

5. Principal Investigator for the project Rational design of refractory materials; A

combined

computational and experimental approach, ONR ($750,000/3 yr, van de Walle s share

$375,000/3

yr, beginning: December 1, 2010).

6. Co-Principal Investigator, DOE s Nuclear Energy Research Initiative (NERI) Project

Number

08-051 (PI: Neils Gronbech Jensen, UC Davis). van de Walle s share: $449,000/3 years.

7. Principal Investigator, grant for Teragrid supercomputer time allocation (2003-2011,

yearly).

Allocation for 2011: 4 000 000 cpu-hour.

8. Senior Personnel in the Center for the Predictive Modeling and Simulation of High

Energy

Density Dynamic Response of Materials (PI: Michael Ortiz, Caltech). van de Walle s

$1,000,000/5 years.

9. SEED funds from Caltech s NSF Center for the Science and Engineering of Materials

(CSEM):

$50,000/2 years.

10. Co-Principal Investigator on Advanced Nanoscale Thin Film & Bulk Materials Towards

Thermoelectric Power Conversion Efficiencies of 30% (PI: Jeffrey Snyder). van de Walle s

share: ~$25,000/1 year.

Prizes and Awards

1. NSF CAREER grant (2010).

2. Materials Research Society Gold Graduate Student Award (2000).

Axel van de Walle CV 3

3. Teaching Award for the School of Engineering of MIT (1999). Each year, only one award

is

given for MIT s entire School of Engineering.

4. 1967 Science and Engineering Doctoral Scholarship from the Natural Sciences and Engi-

neering Research Council of Canada (1994 1998). Each year, about 50 1967 scholarships

are awarded throughout Canada.

5. Krashinsky award, awarded once per year by Quebec s Association of Engineers (Ordre

des

Ing'enieurs du Qu'ebec) (1993).

6. Industrial award R.A. Fessenden (1993).

7. Undergraduate level scholarship from the Natural Sciences and Engineering Research

Council

of Canada, for 3 consecutive years (1992-1994).

8. Canada Scholars, for 4 consecutive years (1990-1994).

9. First price in Quebec at the pre-college level physics competition of the Canadian

Association

of Physicists (1990).Graduate Students and Post-doctoral fellows advised

Pratyush Tiwary (graduate student)

Gregory Pomrehn (graduate student)

Steven Demers (graduate student)

Balaji Gopal Chirranjeevi (graduate student)

Qijun Hong (graduate student)

Adam Kowalski (graduate student)

Ljubomir Miljacic (post-doctoral fellow)

Ligen Wang (post-doctoral fellow)

Roman Chepulskyy (former post-doctoral fellow)

Professional activities

Associate Editor, Calphad Journal.

Developer of the Alloy Theoretic Automated Toolkit (ATAT), a software package available

at http://www.its.caltech.edu/~avdw/atat that enables atomistic and thermodynamic

modeling from first principles. ATAT is currently used by over 20 research groups in both

industry and academia, including

Greg Olson, Gautam Ghosh (Northwestern) Alex Zunger (NREL)

Chris Wolverton (Ford, now at Northwestern) Gerd Ceder (MIT)

Chris Woodward (Air Force Research Laboratory) Ben Burton (NIST)

Claudia Ambrosch-Draxl (University of Leoben) Sundar Amancherla (GE)

Daryl Chrzan, Marvin Cohen, Steven Louie (Berkeley) Mike Widom (Carnegie Mellon)

Dane Morgan (University of Wisconsin) Don Ellis (Northwestern)

Long-Qing Chen and Zi-Kui Liu (Penn. State) Gus Hart (Brigham Young)

Raymundo Arroyave (Texas A&M) Dallas Trinkle (UIUC)

Anton Van der Ven (U. Michigan) Ralf Drautz (Oxford)

Vidvuds Ozoli,n?s (UCLA) William Schneider (Notre-Dame)

Axel van de Walle Publication List 4

Co-organizer of The Accelerated Implementation of Materials & Processes Symposium at the

2004 Materials Science & Technology TMS-sponsored conference.

Referee for Science, Nature, Nature Materials, Physical Review Letters, Acta Materialia,

Cal-

phad, Physical Review B, Physica B and C, Journal of Chemical Physics, Journal of Applied

Physics, Nanotechnology and Physica Status Solidi.

Reviewer for DOE and NSF.

Publications (preprints available at http://www.its.caltech.edu/~avdw/pub.html)

[1] S. Demers and A. van de Walle. Intrinsic defects in zinc phosphide. in preparation,

2012.

[2] L. Miljacic and A. van de Walle. Ab initio calculation of the equation of state of

solid, liquid

and gaseous Tantalum. in preparation, 2012.

[3] P. Tiwary and A. van de Walle. Simulation of dislocation nucleation in nanopilars via

accel-

erated molecular dynamics. in preparation, 2012.

[4] B. G. Chirranjeevi and A. van de Walle. Ab initio thermodynamics of intrinsic defects

in

Ceria. in preparation, 2012.

[5] Q. Hong and A. van de Walle. Fast ab initio estimation of melting temperatures. in

preparation,

2012.

[6] B. P. Burton and A. van de Walle. First principles phase diagram calculations for the

octahedral-interstitial system HfO, 0 = x = 1/2. Calphad Journal, 2012. Accepted.

x

[7] L. G. Wang and A. van de Walle. Ab initio calculations of the melting temperatures of

refractory bcc metals. Phys. Chem. Chem. Phys., 2011. in press.

[8] B. P. Burton, A. van de Walle, and H. T. Stokes. First principles phase diagram

calculations

for the octahedral-interstitial system ZrO, 0 = X = 1/2. J. Phys. Soc. Jpn., 81:014004,

2012.

X

[9] P. Tiwary and A. van de Walle. Hybrid deterministic and stochastic approach for

efficient long

time scale atomistic simulations. Phys. Rev. B, 84:100301(R), 2011.

[10] L. G. Wang, A. van de Walle, and D. Alf`e. Melting temperature of tungsten from two

ab initio

approaches. Phys. Rev. B, 84:092102, 2011.

[11] G. Pomrehn, E. Toberer, G. Snyder, and A. van de Walle. Predicted electronic and

ther-

modynamic properties of a newly discovered Zn Sb phase. J. Am. Chem. Soc., 133:11255,

8 7

2011.

[12] B. P. Burton, S. Demers, and A. van de Walle. First principles phase diagram

calculations

for the wurtzite-structure quasibinary systems SiC-AlN, SiC-GaN and SiC-InN. Journal of

Applied Physics, 110:023507, 2011.

[13] G. S. Pomrehn, E. S. Toberer, G. J. Snyder, and A. van de Walle. Entropic

stabilization and

retrograde solubility in Zn Sb . Phys. Rev. B, 83:094106, 2011.

4

Presentations

Total number of contributed and invited talks: 43

Invited Talks

1. Cluster expansion methods - progress and outlook, TMS annual meeting (forthcoming,

2012).

2. Ab initio thermodynamics and energy materials design, Columbia University (2011).

3. Ab initio Thermodynamics and Structure-Property Relationships, Brown University

(2011).

4. Ab initio above zero: Alloy thermodynamics from first principles, TMS annual meeting

(2011).

5. Ab initio Thermodynamics and Structure-Property Relationships, University of Kentucky

(2011).

6. Ab initio Description of Iron and Steel seminar, Max-Planck-Institut f"ur

Eisenforschung

(2010).

7. Ab initio construction of structure-property relationships in crystals, APS March

meeting

(2010).

8. Building effective models from sparse but precise data, TMS annual meeting (2010).

9. Alloy thermodynamics without lattice stability?, TMS annual meeting (2010).

10. Ab Initio Thermodynamic Modeling of Multicomponent Alloys, MS&T and ACS combined

meetings (2009).

11. Computational combinatorial screening and energy technologies, Harvard (2009).

12. The Alloy Theoretic Automated Toolkit, Texas A&M (2009).

13. Massively Parallel Architectures and Alloy Theory, TMS Annual meeting (2009).

14. Materials Science & Technology 2008, Discovery and Optimization of Materials through

Computational Design Symposium, Pittsburgh (2008).

15. Recent additions to the Alloy Theoretic Automated Toolkit, Delft University of

Technology,

Netherlands (2008).

16. Automated crystal structure and surface reconstruction predictions from first-

principles, Ciu-

dad Universitaria, Madrid (2008).

17. Recent additions to the Alloy Theoretic Automated Toolkit, Air Force Research Lab

(2008).

18. Multiscale approach to alloys: advances and challenges conference, Sweden (2007).

Axel van de Walle Publication List 9

19. The tensorial cluster expansion, TMS Annual meeting (2007).

20. First-principles Calculations of Phonons Spectra in Disordered Alloys, TMS Annual

meeting

(2007).

21. Ab initio thermodynamics of Defective Oxide/Oxide Interfaces, University of Wisconsin

(2006).

22. Ab initio above zero: Alloy thermodynamics from first principles, Ohio State

University,

Physics department (2006).

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