From psik-man-at-stfc.ac.uk Fri Sep 30 20:11:19 2011 Received: from engine19-1277-1.icritical.com (engine19-1277-1.icritical.com [93.95.13.253]) by physmail.rutgers.edu (8.13.8+Sun/8.13.8) with SMTP id p910BDtR012142 for ; Fri, 30 Sep 2011 20:11:19 -0400 (EDT) Received: (qmail 7520 invoked from network); 1 Oct 2011 00:11:13 -0000 Received: from localhost (127.0.0.1) by engine19-1277-1.icritical.com with SMTP; 1 Oct 2011 00:11:13 -0000 Received: from engine19-1277-1.icritical.com ([127.0.0.1]) by localhost (engine19-1277-1.icritical.com [127.0.0.1]) (amavisd-new, port 10024) with SMTP id 07218-10 for ; Sat, 1 Oct 2011 01:11:13 +0100 (BST) Received: (qmail 7080 invoked by uid 599); 1 Oct 2011 00:11:11 -0000 Received: from unknown (HELO EXCHHUB02.fed.cclrc.ac.uk) (193.62.124.100) by engine19-1277-1.icritical.com (qpsmtpd/0.28) with ESMTP; Sat, 01 Oct 2011 01:11:11 +0100 Received: from cselnx9 (193.62.112.177) by EXCHHUB02.fed.cclrc.ac.uk (193.62.124.107) with Microsoft SMTP Server id 14.1.289.1; Sat, 1 Oct 2011 01:11:09 +0100 Message-ID: <14369084.1317427602340.JavaMail.xyg-at-cselnx9> Date: Sat, 1 Oct 2011 01:06:42 +0100 MIME-Version: 1.0 Content-Transfer-Encoding: quoted-printable From: PSI-K To: PSI-K Content-Type: text/html Received-SPF: None (EXCHHUB02.fed.cclrc.ac.uk: psik-coord-at-dl.ac.uk does not designate permitted sender hosts) X-Virus-Scanned: by iCritical at engine19-1277-1.icritical.com X-Spam-Checked: Spamassassin version 3.1.8, by Rutgers Physics X-Spam-Score: 2.7, tests=HTML_MESSAGE,HTML_MIME_NO_HTML_TAG,MIME_HTML_ONLY X-Spam-Confidence: ** X-Scanned-By: MIMEDefang 2.64 on 128.6.228.213 Subject: ** [ PSI-K ] Postdoc: First-Principles Simulations/Modeling of Phonon Linewidths in Thermoelectric Materials Status: RO X-Status: X-Keywords: X-UID: 1 An announcement has been updated in the "PSI-K" site at PSI-K (http://cselnx9.dl.ac.uk:8080/portal= )

Subject: Postdoc: First-Principles Simulations/Modeling of Phonon Linewidth= s in Thermoelectric Materials

Category: Job

From: Olivier Delaire

Date: 01-Oct-2011 01:00

Message:

Description

Postdoc Position at Oak Ridge National= Laboratory (USA): First-Principles Simulations and Modeling of Phonon Li= newidths in Thermoelectric Materials.

The goal of this project is to gain kn= owledge about phonon energies and linewidths (inverse of lifetimes), and their systematic dependence on temp= erature, composition, or the underlying electronic structure, to predict their impact on thermoelectric effic= iency [1,2,3,4,5]. The project inv= olves collaboration between leading experimentalists, ab-initio theorists, = and computer scientists at ORNL. T= he research will involve performing detailed calculations of phonon = energies and linewidths (using first-prin= ciples as well as force-field methods), and benchmarking against experimental measurements.

The tasks will include writing softwar= e to fit experimental data with pa= rameterized models, and perform numerical optimization of phonon lifetimes.= The software will be implemented = on the high-performance computers at ORNL (including hybrid architecture based on General Purpose Graphical P= rocessing Unit) to optimize our phonon dynamics models, and directly fit the experimental datasets. The convo= lution of phonon simulations with = the response function of neutron scattering spectrometers at the Spallation= Neutron Source will produce reali= stic simulated datasets, directly comparable with experiments.

The outcome of this research will enab= le benchmarking microscopic theories of thermal conductivity, and developing more efficient thermoelectric ma= terials. This research will leverage the world-class computing and neutron scattering resources at ORNL.

References:

O. Delaire, K. Marty , M. B. Stone, P. R. C. Kent, M. S. Lucas, D. L. Aber= nathy, D. Mandrus, B. C. Sales, Proc. Natl. Acad. Sci. = USA 108, 4725 (2011).

B. C. Sales, O. Delaire, M. A. McGuire, and A. F. May, Phys. Rev. B 83, 125209 (2011).
O. Delaire et al., Nature Materials, doi:10.1038/nmat3035 (2011).

O. Delaire, A. F. May, M. A. McGuire, W. D. Porter, M. S. Lucas, M. B. Sto= ne, D. L. Abernathy, and G. J. Sny= der, Phys. Rev. B 80<= /font>, 184302 (2009).

O. Delaire, M.S. Lucas, J.A. Muñoz, M. Kresch, and B. Fultz, Phys. Rev. Lett. 101, 1= 05504 (2008).

Qualifications

Candidates with a rece= nt Ph.D. in Physics, Materials Science, Chemistry, or related fields will be considered. Expertise with first= -principles simulations (density functional theory), and in particular phonon simulations (with linear respon= se or direct method), is a require= ment for this position. Experience with molecular dynamics simulations, anh= armonicity calculations, many-body= techniques, and numerical optimization will be helpful. Good programming skills with modern computer languag= es (C++, Python) will be a strong advantage. Strong written and oral communication skills and the desire to w= ork in a team environment on scien= tifically challenging problems are required.

Applicants cannot have received their Ph.D. more than five years prior to the date of applicati= on and must complete all degree requirements before starting their appointment.

For further information, please visit:

https://www3.orau.gov/ORNL_TOppS/Posting/Details/188

(Reference Code ORNL11-123-NSSD)

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