ATAT - A software toolkit for modeling coupled configurational and ...

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Automated Cluster Expansion Construction
Temperature scale problemhcp TiLikely source of the discrepancy:Vibrational entropy.Fultz, Nagel, Antony, et al. (1993-1999)Ceder, Garbulsky, van de Walle (1994-2002)de Fontaine, Althoff, Morgan (1997-2000)DO 19Ti 3AlZunger, Ozolins, Wolverton (1998-2001)Van de Walle, Asta <strong>and</strong> Ceder (2002),Murray (1987) (exp.)Many other examples…
Page 9 and 10: The Cluster Expansion Formalismwith
Page 11 and 12: First-principles lattice dynamicsFi
Page 13 and 14: Au-Au bondsFurther tests...Wu, Cede
Page 15 and 16: Quasi-harmonic modelF(T,V) = E(V) +
Page 17 and 18: Ti-Al Thermodynamic Properties1 st
Page 19 and 20: Calculated Thermodynamic datafor Cu
Page 21 and 22: Electronic ExcitationsFinite-temper
Page 23 and 24: File structureFiles:ABlat 0lat.inva
Page 25 and 26: Clusters and ECI filesclusters.out
Page 27 and 28: Search for new compoundsin the Al-M
Page 29 and 30: Force constant (eV/Å 2 )1.61.41.21
Page 31 and 32: Miscellanea (I)ATATUtilitesmaps : C
Page 33: References• A. van de Walle and G

ATAT - A software toolkit for modeling coupled configurational and ...

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