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

More documents

Recommendations

Info

van de Walle and Ceder (2000,2002)Length-Dependent TransferableForce Constants (LDTFC)
Quasi-harmonic modelF(T,V) = E(V) + F H (T,V)Energy of a relaxed motionless latticewith externally imposed volume VVibrational free energy of a harmonic solidat temp. T with externally imposed volume VThermal expansion:V*(T) = arg min V F(T,V)“True” free energy:F(T) = F(T,V*(T))Ideal for use with length-dependent transferable force constants
Page 6 and 7: Automated Cluster Expansion Constru
Page 9 and 10: The Cluster Expansion Formalismwith
Page 11 and 12: First-principles lattice dynamicsFi
Page 13: Au-Au bondsFurther tests...Wu, Cede
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 ...

Create successful ePaper yourself

Delete template?

Save as template?