TY - JOUR
T1 - Ab initio lattice stability in comparison with CALPHAD lattice stability
AU - Wang, Y.
AU - Curtarolo, S.
AU - Jiang, C.
AU - Arroyave, R.
AU - Wang, T.
AU - Ceder, G.
AU - Chen, L. Q.
AU - Liu, Z. K.
N1 - Funding Information:
This work is funded by the National Science Foundation through grants DMR-9983532, DMR-0122638, DMR-0205232, and DMR-031253. Calculations were carried out on the IBM-SP3 supported by the DOD High Performance Computer Modernization Program at the ASC-MSRC and the LION-XL cluster at the Pennsylvania State University supported in part by the Materials Simulation Center led by Dr. Sofo at The Pennsylvania State University.
PY - 2004/3
Y1 - 2004/3
N2 - A systematic first-principles calculation for the total energies of 78 pure elemental solids has been performed at zero Kelvin using the projector augmented-wave method within the generalized gradient approximation. The total energy differences, i.e. lattice stabilities, among the face-centered-cubic (fcc), body-centered-cubic (bcc), and hexagonal-close-packed (hcp) crystal structures are studied and compared with the Scientific Group Thermodata Europe (SGTE) database developed by the CALPHAD method. For non-transitional elements, favorable comparison is observed, while for the majority of transition elements, particularly the V, Cr, Mn, Fe, and Co group elements, significant discrepancies exist. The Bain/tetragonal distortion analysis between fcc and bcc structures shows that when one structure is stable, the other is unstable, and the higher the energy of the unstable structure, the larger the discrepancy. Through analysis of the alloying effect in binary systems, we conclude that the lattice stability of unstable structures obtained through extrapolation of first-principles calculations in binary systems is close to the SGTE lattice stability obtained by the CALPHAD method.
AB - A systematic first-principles calculation for the total energies of 78 pure elemental solids has been performed at zero Kelvin using the projector augmented-wave method within the generalized gradient approximation. The total energy differences, i.e. lattice stabilities, among the face-centered-cubic (fcc), body-centered-cubic (bcc), and hexagonal-close-packed (hcp) crystal structures are studied and compared with the Scientific Group Thermodata Europe (SGTE) database developed by the CALPHAD method. For non-transitional elements, favorable comparison is observed, while for the majority of transition elements, particularly the V, Cr, Mn, Fe, and Co group elements, significant discrepancies exist. The Bain/tetragonal distortion analysis between fcc and bcc structures shows that when one structure is stable, the other is unstable, and the higher the energy of the unstable structure, the larger the discrepancy. Through analysis of the alloying effect in binary systems, we conclude that the lattice stability of unstable structures obtained through extrapolation of first-principles calculations in binary systems is close to the SGTE lattice stability obtained by the CALPHAD method.
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U2 - 10.1016/j.calphad.2004.05.002
DO - 10.1016/j.calphad.2004.05.002
M3 - Article
AN - SCOPUS:3042797800
SN - 0364-5916
VL - 28
SP - 79
EP - 90
JO - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
JF - Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
IS - 1
ER -