Ab initio lattice stability in comparison with CALPHAD lattice stability

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.

[1]  Grimvall,et al.  Phase stabilities in the Pt-W system: Thermodynamic and electronic-structure calculations. , 1995, Physical review. B, Condensed matter.

[2]  A. Dinsdale.  SGTE data for pure elements , 1991 .

[3]  A. Dinsdale,et al.  Metastable lattice stabilities for the elements , 1988 .

[4]  M. Friák,et al.  Phase diagram calculation in CoCr system using Ab initio determined lattice instability of sigma phase , 2002 .

[5]  Taiji Nishizawa,et al.  Computer Calculation of Phase Diagrams of Iron Alloys , 1981 .

[6]  Kristin A. Persson,et al.  Predicting crystal structures with data mining of quantum calculations. , 2003, Physical review letters.

[7]  D. Laughlin,et al.  Phase diagrams of binary copper alloys , 1993 .

[8]  Miss A.O. Penney.  (b) , 1974, The New Yale Book of Quotations.

[9]  Soler,et al.  Augmented-plane-wave calculations on small molecules. , 1993, Physical review. B, Condensed matter.

[10]  D. Vanderbilt,et al.  Soft self-consistent pseudopotentials in a generalized eigenvalue formalism. , 1990, Physical review. B, Condensed matter.

[11]  G. G. Stokes.  "J." , 1890, The New Yale Book of Quotations.

[12]  Zhenyu Zhang,et al.  Instability of higher-energy phases in simple and transition metals , 2003 .

[13]  H. Cynn,et al.  Equation of state of tantalum to 174 GPa , 1999 .

[14]  Skriver,et al.  Crystal structure from one-electron theory. , 1985, Physical review. B, Condensed matter.

[15]  F. Jona,et al.  Epitaxial Bain paths and metastable phases from first-principles total-energy calculations , 2002 .

[16]  G. Grimvall,et al.  Reconciling ab initio and semiempirical approaches to lattice stabilities , 1998 .

[17]  W. Kohn,et al.  Self-Consistent Equations Including Exchange and Correlation Effects , 1965 .

[18]  P. J. Craievich,et al.  Vibrational free energy in the Ni-Cr system , 1997 .

[19]  G. Kresse,et al.  From ultrasoft pseudopotentials to the projector augmented-wave method , 1999 .

[20]  Blöchl,et al.  Projector augmented-wave method. , 1994, Physical review. B, Condensed matter.

[21]  N. Saunders,et al.  CALPHAD : calculation of phase diagrams : a comprehensive guide , 1998 .

[22]  Ruoff,et al.  Static compression of metals Mo, Pb, and Pt to 272 GPa: Comparison with shock data. , 1990, Physical review. B, Condensed matter.

[23]  장윤희,et al.  Y. , 2003, Industrial and Labor Relations Terms.

[24]  Watson,et al.  Local stability of nonequilibrium phases. , 1994, Physical review letters.

[25]  R. Ahuja,et al.  Accurate quantum mechanical treatment of phonon instability: body-centred cubic zirconium , 2002 .

[26]  L. Wang,et al.  Structural stability of higher-energy phases and its relation to the atomic configurations of extended defects: The example of Cu , 1999 .

[27]  Wang,et al.  Accurate and simple analytic representation of the electron-gas correlation energy. , 1992, Physical review. B, Condensed matter.

[28]  Deutsche Bunsen-Gesellschaft für Physikalische Chemie.  Berichte der Bunsen-Gesellschaft. Physical chemistry, chemical physics , 1995 .