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Ab initio lattice stability in comparison with CALPHAD lattice stability

Publication ,  Journal Article
Wang, Y; Curtarolo, S; Jiang, C; Arroyave, R; Wang, T; Ceder, G; Chen, LQ; Liu, ZK
Published in: Calphad: Computer Coupling of Phase Diagrams and Thermochemistry
2004

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. © 2004 Elsevier Ltd. All rights reserved.

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Published In

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

DOI

Publication Date

2004

Volume

28

Issue

1

Start / End Page

79 / 90

Related Subject Headings

  • Materials
  • 4016 Materials engineering
  • 3406 Physical chemistry
  • 3403 Macromolecular and materials chemistry
  • 0912 Materials Engineering
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)
 

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Wang, Y., Curtarolo, S., Jiang, C., Arroyave, R., Wang, T., Ceder, G., … Liu, Z. K. (2004). Ab initio lattice stability in comparison with CALPHAD lattice stability. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, 28(1), 79–90. https://doi.org/10.1016/j.calphad.2004.05.002
Wang, Y., S. Curtarolo, C. Jiang, R. Arroyave, T. Wang, G. Ceder, L. Q. Chen, and Z. K. Liu. “Ab initio lattice stability in comparison with CALPHAD lattice stability.” Calphad: Computer Coupling of Phase Diagrams and Thermochemistry 28, no. 1 (2004): 79–90. https://doi.org/10.1016/j.calphad.2004.05.002.
Wang Y, Curtarolo S, Jiang C, Arroyave R, Wang T, Ceder G, et al. Ab initio lattice stability in comparison with CALPHAD lattice stability. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 2004;28(1):79–90.
Wang, Y., et al. “Ab initio lattice stability in comparison with CALPHAD lattice stability.” Calphad: Computer Coupling of Phase Diagrams and Thermochemistry, vol. 28, no. 1, 2004, pp. 79–90. Manual, doi:10.1016/j.calphad.2004.05.002.
Wang Y, Curtarolo S, Jiang C, Arroyave R, Wang T, Ceder G, Chen LQ, Liu ZK. Ab initio lattice stability in comparison with CALPHAD lattice stability. Calphad: Computer Coupling of Phase Diagrams and Thermochemistry. 2004;28(1):79–90.

Published In

Calphad: Computer Coupling of Phase Diagrams and Thermochemistry

DOI

Publication Date

2004

Volume

28

Issue

1

Start / End Page

79 / 90

Related Subject Headings

  • Materials
  • 4016 Materials engineering
  • 3406 Physical chemistry
  • 3403 Macromolecular and materials chemistry
  • 0912 Materials Engineering
  • 0307 Theoretical and Computational Chemistry
  • 0306 Physical Chemistry (incl. Structural)