TY - JOUR
T1 - Nonlocal first-principles calculations in Cu-Au and other intermetallic alloys
AU - Zhang, Yongsheng
AU - Kresse, Georg
AU - Wolverton, C.
PY - 2014/2/20
Y1 - 2014/2/20
N2 - Cu-Au is the prototypical alloy system used to exemplify ordering and compound formation, and it serves as a testbed for all new alloy theory methods. Yet, despite the importance of this system, conventional density functional theory (DFT) calculations with semilocal approximations have two dramatic failures in describing the energies of this system: (1) DFT formation energies of the observed Cu3Au and CuAu compounds are nearly a factor of 2 smaller in magnitude than experimental values, and (2) DFT predicts incorrect ordered ground states ground states for Au-rich compositions. Here, we show how modern extensions of DFT based on nonlocal interactions can rectify both of these failures. Our corrections shed light on improving the theoretical predictions for alloy systems to determine accurate formation energies, order-disorder critical temperatures, phase diagrams, and high-throughput computations.
AB - Cu-Au is the prototypical alloy system used to exemplify ordering and compound formation, and it serves as a testbed for all new alloy theory methods. Yet, despite the importance of this system, conventional density functional theory (DFT) calculations with semilocal approximations have two dramatic failures in describing the energies of this system: (1) DFT formation energies of the observed Cu3Au and CuAu compounds are nearly a factor of 2 smaller in magnitude than experimental values, and (2) DFT predicts incorrect ordered ground states ground states for Au-rich compositions. Here, we show how modern extensions of DFT based on nonlocal interactions can rectify both of these failures. Our corrections shed light on improving the theoretical predictions for alloy systems to determine accurate formation energies, order-disorder critical temperatures, phase diagrams, and high-throughput computations.
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U2 - 10.1103/PhysRevLett.112.075502
DO - 10.1103/PhysRevLett.112.075502
M3 - Article
C2 - 24579611
AN - SCOPUS:84894710759
SN - 0031-9007
VL - 112
JO - Physical review letters
JF - Physical review letters
IS - 7
M1 - 075502
ER -