[an error occurred while processing this directive]

<img src="/summerschool/2005/photos/instructors/axel.jpg" width="126" height="169" hspace="10" align="right"><h2><b>ATAT - A software toolkit for modeling coupled configurational and vibrational disorder in alloy systems</b></h2>
<p class="topic" style="font-weight: bold">Axel van der Walle</p>
<p class="topic">Northwestern University  </p>
<p class="topic">Phone: (847) 491-4226</p>
<p class="topic">Email: avdw --&gt; northwestern.edu<b> </b></p>
<h3 class="stb">Lectures</h3>
<ul>
  <li>ATAT Overview | <a href="isingvib2na.pdf">PDF</a> (2.2 MB)

  </li>
</ul>
<h3 class="stb">Computer Lab </h3>
<ul>
  <li>ATAT package: <a 
href="/summerschool/2005/tutorial/atat2_32.tar.gz"> 
atat2_32.tar.gz</a> (649Kb) </li>
  <li><a 
href="/summerschool/2005/tutorial/mcc_tialhcp1.tar">mcc_tialhcp1.tar</a> (Pre-calculated files, pack 1)</li>
  <li><a 
href="/summerschool/2005/tutorial/mcc_tialhcp2.tar">mcc_tialhcp2.tar</a> (Pre-calculated files, pack 2)</li>
</ul>
<h3 class="stb">References</h3>
<ul class="plain">
  <li>van de Walle, Axel and Ceder, G., &ldquo;The effect of lattice vibrations on substitutional alloy thermodynamics,&rdquo; <i>Rev. of Mod. Phys.</i> 74, 11 (2002)</li>
</ul>
<h3 class="stb">Details about Lecture and Lab </h3>
<p>We discuss the ATAT &lsquo;toolkit&rsquo; (<i>Alloy Theoretic Automated Toolkit</i>) being developed that automates aspects of the CE and permits (i) phonon and (ii) elastic contributions to be approximately included from first-principles electronic-st
ructure methods.</p>
<h5>ATAT Overview | <a href="isingvib2na.pdf">PDF</a> (2.2 MB)</h5>
<ul class="inline">
  <LI class="first"> ATAT - A software toolkit for modeling coupled </LI>
  <LI> configurational and vibrational disorder in alloy systems </LI>
  <LI> A matter of time... </LI>
  <LI> Configurational disorder </LI>
  <LI> Coupled Sublattices Multicomponent Cluster Expansion </LI>
  <LI> Automated Cluster Expansion Construction </LI>
  <LI> Temperature scale problem </LI>
  <LI> Lattice vibrations </LI>
  <LI> The Cluster Expansion Formalism with Coarse-Graining </LI>
  <LI> Coarse-Graining of the Free Energy </LI>
  <LI> First-principles lattice dynamics </LI>
  <LI> Transferable Force Constants </LI>
  <LI> Further tests... </LI>
  <LI> Quasi-harmonic model </LI>
  <LI> Calculated Ti-Al Phase Diagram </LI>
  <LI> Ti-Al Thermodynamic Properties </LI>
  <LI> Ordering in the Cu-Li system? </LI>
  <LI> Electronic excitations </LI>
  <LI> Electronic Excitations </LI>
  <LI>Overview of the input/output files, Syntax of the files, Sample output</LI>
  <LI> File structure </LI>
  <LI> Example of input files </LI>
  <LI> Clusters and ECI files </LI>
  <LI> maps graphical output </LI>
  <LI> Search for new compounds in the Al-Mo-Ni system </LI>
  <LI> Predicted Compound </LI>
  <LI> fitsvsl graphical output </LI>
  <LI> emc2 graphical output </LI>
  <LI> Miscellanea (I) </LI>
  <LI> Miscellanea (II) </LI>
  <LI> References </LI>
</ul>
<h3>Computer Lab </h3>
<p>The ATAT toolkit will be used to investigate phonon and strain contributions, using previously calculated inputs from phonon contributions (similar information explored in week 1 via linear-response). In addition, a simplified version of Genetic Algori
thim fitting of CE will be explored.</p>
<ul>
  <li>ATAT package: <a href="/summerschool/2005/week_two_lectures/axel_van_der_walle/atat2_32.tar.gz"> atat2_32.tar.gz</a> (649Kb) </li>
  <li><a href="/summerschool/2005/tutorial/mcc_tialhcp1.tar">mcc_tialhcp1.tar</a> (Pre-calculated files, pack 1)</li>
  <li><a href="/summerschool/2005/tutorial/mcc_tialhcp2.tar">mcc_tialhcp2.tar</a> (Pre-calculated files, pack 2)</li>
</ul>
<p>&nbsp;</p>
</div> 

<div id="footer">
		<div id="footer_links" class="footer links">
			<div id="navigation">
			<ul class="bottomnav"  id="myBottomnav">
				<li><a href="http://mcc.illinois.edu">Materials Computation Center</a> </li>
				<li><a href="/summerschool/" title="Travel Award Program" accesskey="t">Travel Award Program</a></li>
				<li><a href="/summerschool/" title="Schools and workshops MCC supports" accesskey="w">Schools &amp; Workshops</a></li>
				<li><a href="/research/" title="Research: publications, posters, nuggets" accesskey="r">Research</a></li>
				<li><a href="/software/" title="Downloadable codes for materials computation and simulation" accesskey="a">Software Archive</a></li>
				<li><a href="https://www.vpaa.uillinois.edu/resources/web_privacy" title="Privacy Notice" accesskey="p">Privacy Notice</a></li>
				 <li class="icon">
    <a href="javascript:void(0);" onclick="myFunctionBottom()">&#9776;</a>
  </li>
			</ul>
			</div>
		</div>
		<div class="footer stationid">
			<p>
				 <a href="https://illinois.edu" title="University of Illinois"><img style="width:8%" src="/common/images/Illinois-Wordmark-Horizontal-Full-Color-RGB.png" 
				 alt="University of Illinois at Urbana-Champaign"/></a>  
			 <a href="http://mrl.illinois.edu/">Frederick Seitz Materials Research Laboratory</a> &middot;
				 <a href="https://grainger.illinois.edu/">The Grainger College of Engineering</a> &middot; 

				 The Materials Computation Center was supported by <a href="https://www.nsf.gov/div/index.jsp?div=DMR">NSF DMR</a> 03-25939.
			</p>
		</div>
</div>
</div>
</body>
</html>