https://repository.kulib.kyoto-u.ac.jp/dspace/bitstream/2433/202086/1/j.scriptamat.2015.07.021.pdf

First principles phonon calculations in materials science

Solar photospheric and meteoritic CI chondrite abundance determinations for all elements are summarized and the best currently available photospheric abundances are selected. The meteoritic and solar abundances of a few elements (e.g., noble gases, beryllium, boron, phosphorous, sulfur) are discussed in detail. The photospheric abundances give mass fractions of hydrogen (X ¼ 0:7491), helium (Y ¼ 0:2377), and heavy elements (Z ¼ 0:0133), leading to Z=X ¼ 0:0177, which is lower than the widely used Z=X ¼ 0:0245 from previous compilations. Recent results from standard solar models considering helium and heavy-element settling imply that photospheric abundances and mass fractions are not equal to protosolar abundances (representative of solar system abundances). Protosolar elemental and isotopic abundances are derived from photospheric abundances by considering settling effects. Derived protosolar mass fractions are X0 ¼ 0:7110, Y0 ¼ 0:2741, and Z0 ¼ 0:0149. The solar system and photospheric abundance tables are used to compute self-consistent sets of condensation temperatures for all elements. Subject headings: astrochemistry — meteors, meteoroids — solar system: formation — Sun: abundances — Sun: photosphere

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Solar System Abundances and Condensation Temperatures of the Elements

In 1995, the International Association for the Properties of Water and Steam (IAPWS) adopted a new formulation called “The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use”, which we abbreviate to IAPWS-95 formulation or IAPWS-95 for short. This IAPWS-95 formulation replaces the previous formulation adopted in 1984. This work provides information on the selected experimental data of the thermodynamic properties of water used to develop the new formulation, but information is also given on newer data. The article presents all details of the IAPWS-95 formulation, which is in the form of a fundamental equation explicit in the Helmholtz free energy. The function for the residual part of the Helmholtz free energy was fitted to selected data for the following properties: (a) thermal properties of the single-phase region (pρT) and of the vapor–liquid phase boundary (pσρ′ρ″T), including the phase-equilibrium condition (Maxwell criterion), and (b) t...

/pdf/the-iapws-formulation-1995-for-the-thermodynamic-properties-4ng9ngkg0s.pdf

The IAPWS Formulation 1995 for the Thermodynamic Properties of Ordinary Water Substance for General and Scientific Use

Phonon plays essential roles in dynamical behaviors and thermal properties, which are central topics in fundamental issues of materials science. The importance of first principles phonon calculations cannot be overly emphasized. Phonopy is an open source code for such calculations launched by the present authors, which has been world-widely used. Here we demonstrate phonon properties with fundamental equations and show examples how the phonon calculations are applied in materials science.

Hybrid Fock exchange/density functional theory functionals have shown to be very successful in describing a wide range of molecular properties. For periodic systems, however, the long-range nature of the Fock exchange interaction and the resultant large computational requirements present a major drawback. This is especially true for metallic systems, which require a dense Brillouin zone sampling. Recently, a new hybrid functional [HSE03, J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003)] that addresses this problem within the context of methods that evaluate the Fock exchange in real space was introduced. We discuss the advantages the HSE03 functional brings to methods that rely on a reciprocal space description of the Fock exchange interaction, e.g., all methods that use plane wave basis sets. Furthermore, we present a detailed comparison of the performance of the HSE03 and PBE0 functionals for a set of archetypical solid state systems by calculating lattice parameters, bulk moduli, heats of formation, and band gaps. The results indicate that the hybrid functionals indeed often improve the description of these properties, but in several cases the results are not yet on par with standard gradient corrected functionals. This concerns in particular metallic systems for which the bandwidth and exchange splitting are seriously overestimated.

M. W. Chase

Papers

NIST-JANAF Thermochemical Tables