Gibbs2: A new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation

Computer Physics Communications

Volumn 182, Issue 10, 2011, Pages 2232-2248

  Otero De La Roza, A ^a   Abbasi Pérez, David ^a   Luaña, Víctor ^a  

^a UNIVERSITY OF OVIEDO   (Spain)

Author keywords

Data analysis; Discontinuous data; Equations of state in solids; Equilibrium properties of solids; Thermal effects; Treatment of noisy data

Indexed keywords

ARBITRARY TEMPERATURE; CATALOGUE IDENTIFIERS; DEBYE MODELS; DISCONTINUOUS DATA; DISTRIBUTED PROGRAM; ELECTRONIC CONTRIBUTIONS; ENERGY CORRECTION; EQUILIBRIUM PROPERTIES OF SOLIDS; EXCHANGE-CORRELATION FUNCTIONALS; FITTING TECHNIQUES; GNU GENERAL PUBLIC LICENSE; GNU/LINUX; IRELAND; NEW MODEL; NOISY DATA; PHONON DENSITY OF STATE; PROGRAMMING LANGUAGE; RUNNING TIME; SAMPLE DATA; SOURCE CODES; TEST DATA; VIBRATIONAL INFORMATION;

COMPUTER OPERATING SYSTEMS; COMPUTER SYSTEMS PROGRAMMING; DATA REDUCTION; DISTRIBUTED COMPUTER SYSTEMS; EQUATIONS OF STATE; FORTRAN (PROGRAMMING LANGUAGE); LIBRARIES; PHASE DIAGRAMS; PHONONS; SYSTEMATIC ERRORS; TEMPERATURE; THERMODYNAMICS;

SOFTWARE TESTING;

EID: 79960034696     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2011.05.009     Document Type: Article

References (39)

1. R.M. Wentzcovitch, Y.G. Yu, and Z. Wu Thermodynamic properties and phase relations in mantle minerals investigated by first principles quasiharmonic theory Theoretical and Computational Methods in Mineral Physics: Geophysical Applications Reviews in Mineralogy & Geochemistry vol. 71 2010 Mineral. Soc. Amer. Chantilly, VA 59 98
2. D. Errandonea, C. Ferrer-Roca, D. Martínez-García, A. Segura, O. Gomis, A. Muñoz, P. Rodríguez-Hernández, J. López-Solano, S. Alconchel, and F. Sapina High-pressure x-ray diffraction and ab initio study of Ni2Mo3N, Pd2Mo3N, Pt2Mo3N, Co3Mo3N, and Fe3Mo3N: Two families of ultra-incompressible bimetallic interstitial nitrides Phys. Rev. B 82 2010 174105
3. B. Alling, E.I. Isaev, A. Flink, L. Hultman, and I.A. Abrikosov Metastability of fcc-related Si-N phases Phys. Rev. B 78 2008 132103
4. D. Porezag, M.R. Pederson, and A.Y. Liu Importance of nonlinear core corrections for density-functional based pseudopotential calculations Phys. Rev. B 60 1999 14132 14139
5. D. Marx, and J. Hutter Ab Initio Molecular Dynamics: Basic Theory and Advanced Methods 2009 Cambridge University Press
6. M. Allen, and D. Tildesley Computer Simulation of Liquids 1989 Clarendon Press
7. M. Born, and K. Huang Dynamical Theory of Crystal Lattices 1988 Oxford University Press USA
8. S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi Phonons and related crystal properties from density-functional perturbation theory Rev. Mod. Phys. 73 2001 515 562
9. B.B. Karki, R.M. Wentzcovitch, S. De Gironcoli, and S. Baroni First-principles determination of elastic anisotropy and wave velocities of MgO at lower mantle conditions Science 286 1999 1705
10. Z.Q. Wu, R.M. Wentzcovitch, K. Umemoto, B.S. Li, K. Hirose, and J.C. Zheng Pressure-volume-temperature relations in MgO: An ultrahigh pressure-temperature scale for planetary sciences applications J. Geophys. Res. 113 2008 B06204
11. M.A. Blanco, E. Francisco, and V. Luaña GIBBS: isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model Comput. Phys. Commun. 158 2004 57 72 source code distributed by the CPC program library: http://cpc.cs.qub.ac.uk/summaries/ADSY
12. M. Álvarez Blanco, Métodos cuánticos locales para la simulación de materiales iónicos. Fundamentos, algoritmos y aplicaciones, Tesis doctoral, Universidad de Oviedo, Julio 1997.
13. A. Otero-de-la Roza, and V. Luaña Gibbs2: A new version of the quasi-harmonic model code. I. Robust treatment of the static data Comput. Phys. Commun. 182 8 2011 1708 1720
14. P. Giannozzi, S. Baroni, N. Bonini, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, G.L. Chiarotti, M. Cococcioni, I. Dabo, A. Dal Corso, S. de Gironcoli, S. Fabris, G. Fratesi, R. Gebauer, U. Gerstmann, C. Gougoussis, A. Kokalj, M. Lazzeri, L. Martin-Samos, N. Marzari, F. Mauri, R. Mazzarello, S. Paolini, A. Pasquarello, L. Paulatto, C. Sbraccia, S. Scandolo, G. Sclauzero, A.P. Seitsonen, A. Smogunov, P. Umari, and R.M. Wentzcovitch QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials J. Phys. Condens. Matter 21 2009 395502 http://www.quantum-espresso.org
15. D. Vanderbilt Soft self-consistent pseudopotentials in a generalized eigenvalue formalism Phys. Rev. B 41 1990 7892 7895
16. P. Carrier, R. Wentzcovitch, and J. Tsuchiya First-principles prediction of crystal structures at high temperatures using the quasiharmonic approximation Phys. Rev. B 76 2007 64116
17. N.W. Ashcroft, and N.D. Mermin Solid State Physics 1976 Thomson Learning Inc.
18. X.-J. Chen, C. Zhang, Y. Meng, R.-Q. Zhang, H.-Q. Lin, V.V. Struzhkin, and H.-K. Mao β -tin → Imma → sh phase transitions of germanium Phys. Rev. Lett. 106 2011 135502
19. K. Umemoto, R.M. Wentzcovitch, S. Saito, and T. Miyake Body-centered tetragonal C-4: a viable sp(3) carbon allotrope Phys. Rev. Lett. 104 2010 125504
20. B.C. Wood, and N. Marzari Dynamics and thermodynamics of a novel phase of NaAlH4 Phys. Rev. Lett. 103 2009 185901
21. A.R. Oganov, J. Chen, C. Gatti, Y. Ma, Y. Ma, C.W. Glass, Z. Liu, T. Yu, O.O. Kurakevych, and V.L. Solozhenko Ionic high-pressure form of elemental boron Nature 457 2009 863 867
22. X.-R. Chen, Z.-Y. Zeng, Z.-L. Liu, L.-C. Cai, and F.-Q. Jing Elastic anisotropy of epsilon-Fe under conditions at the Earths inner core Phys. Rev. B 83 2011 132102
23. 8 constrained by an ab initio and quasi-harmonic Debye model, and their implications Earth Planet. Sci. Lett. 298 2010 427 433
24. D. Errandonea, R.S. Kumar, L. Gracia, A. Beltran, S.N. Achary, and A.K. Tyagi Experimental and theoretical investigation of ThGeO4 at high pressure Phys. Rev. B 80 2009 094101
25. P. Debye Concerning the theory of specific heat Ann. Phys. 39 1912 789 839
26. J. Slater Introduction to Chemical Physics 1939 McGraw-Hill
27. J. Poirier Introduction to the Physics of the Earths Interior 2000 Cambridge University Press
28. L. Vocadlo, J. Poirer, and G. Price Gruneisen parameters and isothermal equations of state Am. Mineralog. 85 2000 390
29. V.L. Moruzzi, J.F. Janak, and K. Schwarz Calculated thermal properties of metals Phys. Rev. B 37 1988 790 799
30. S.W. Kieffer Thermodynamics and lattice vibrations of minerals: 3. Lattice dynamics and an approximation for minerals with application to simple substances and framework silicates Rev. Geophys. 17 1979 35 59
31. J.L. Fleche Thermodynamical functions for crystals with large unit cells such as zircon, cofinite, fluorapatite, and iodoapatite from ab initio calculations Phys. Rev. B 65 2002 245116
32. S. Speziale, C.S. Zha, T.S. Duffy, R.J. Hemley, and H.K. Mao Quasi-hydrostatic compression of magnesium oxide to 52 GPa: Implications for the pressure-volume-temperature equation of state J. Geophys. Res. 106 2001 515 528
33. B. Li, K. Woody, and J. Kung Elasticity of MgO to 11 GPa with an independent absolute pressure scale: Implications for pressure calibration J. Geophys. Res. 111 2006 B11206
34. Y. Tange, Y. Nishihara, and T. Tsuchiya Unified analyses for PVT equation of state of MgO: A solution for pressure-scale problems in high PT experiments J. Geophys. Res. 114 2009 B03208
35. G. Fiquet, D. Andrault, J.P. Iti, P. Gillet, and P. Richet X-ray diffraction of periclase in a laser-heated diamond-anvil cell Phys. Earth Planet. Int. 95 1996 1 17
36. S.V. Sinogeikin, J.M. Jackson, B. ONeill, J.W. Palko, and J.D. Bass Compact high-temperature cell for Brillouin scattering measurements Rev. Sci. Instrum. 71 2000 201 206
37. L.S. Dubrovinsky, and S.K. Saxena Thermal expansion of periclase (MgO) and tungsten (W) to melting temperatures Phys. Chem. Minerals 24 1997 547 550 (Pubitemid 127653320)
38. O. Anderson, and K. Zou Thermodynamic functions and properties of MgO at high compression and high temperature J. Phys. Chem. Ref. Data 19 1990 69 83
39. N.D. Mermin Thermal properties of the inhomogeneous electron gas Phys. Rev. 137 1965 A1441 A1443