<i>Ab initio</i>study of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends

Grabowski, Blazej; Hickel, Tilmann; Neugebauer, Jörg

doi:10.1103/physrevb.76.024309

Cited by 247 publications

(225 citation statements)

References 53 publications

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“…4) typical for elements with predominantly nearest neighbor interactions. 9 Our theoretical results are in good agreement with experimental values. In particular, the GGA functional shows a very good performance over almost the entire Brillouin zone.…”

Section: A Stabilization Of the T1[110] Bcc Instabilitysupporting

confidence: 85%

“…Note that with this fitting procedure we are not falling back to the accuracy of approximation Eq. (9). We are just utilizing its physical temperature dependence, while -due to the fitting procedure -being consistent with information stored in the exact formula Eq.…”

Section: B Electronic Excitationsmentioning

confidence: 99%

“…As intensively discussed in Ref. [9] an important convergence parameter when applying the force constant method in combination with the PAW method is the grid for the augmentation charges. .…”

Section: Computational Detailsmentioning

confidence: 99%

“…The chosen calcium PAW potential (8 valence electrons) has in this respect a relatively strong contribution (similar to the Ag case in Ref. [9]) and we therefore carefully test corresponding dependencies. Augmentation grids of 423×10…”

Section: Computational Detailsmentioning

confidence: 99%

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Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

et al. 2011

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Section: A Stabilization Of the T1[110] Bcc Instabilitysupporting

confidence: 85%

Section: B Electronic Excitationsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

See 2 more Smart Citations

Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

et al. 2011

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“…12 The phonopy code 27 was used as a pre-and post-processor to calculate the real space phonon frequencies and, hence, to evaluate the Helmholz free energy. 28 The quasi-harmonic treatment applied to 10 volumes around the equilibrium 0 K volume subsequently allowed to establish the Gibbs free energy as a function of temperature and volume and, hence, to determine the TEC of B1-AlN. The result is in good agreement with Ref.…”

supporting

confidence: 73%

Thermal expansion of rock-salt cubic AlN

Bartosik

Todt

Holec

et al. 2015

Applied Physics Letters

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We combine continuum mechanics modeling and wafer curvature experiments to characterize the thermal expansion coefficient of AlN in its metastable cubic rock-salt (B1) structure. The latter was stabilized as nm thin layers by coherency strains in CrN/AlN epitaxial multilayers deposited on Si (100) substrates using reactive magnetron sputtering. The extraction of the B1-AlN thermal expansion coefficient, from experimentally recorded temperature dependent wafer curvature data, is formulated as an inverse problem using continuum mechanics modeling. The results are cross-validated by density functional theory calculations.

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Handling Time and Temperature in Materials Simulations

Todorova

2012

Characterization of Materials

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Presented is an approach based on the seamless transmission of information obtained from modern electronic structure methods like density‐functional theory to thermodynamic functions. It allows to circumvent short term dynamics in a system, instead focusing on the long‐term impact an environment can have on it. It allows the identification of stable and metastable phases at relevant ( T,p )‐conditions. After outlining the basic principles of the methodology, examples of surfaces in contact with realistic environments are used to emphasise or illustrate different aspects of the method. Particular attention is paid to possible approximations and their justification is discussed. The use of a direct screening approach, in which relevant structures are directly compared, as a possibility to deal with the configurational diversity of a system is discussed. Its advantages and disadvantages are discussed, and alternative routes are suggested. The importance of surface vibrational entropy is discussed in some depth, since it can have a large impact on formation Gibbs free energies and thus on the competition between relevant structures to gain thermodynamic stability at a given temperature. The assumption underlying the thermodynamic approach are reviewed and routes to extend the thermodynamic formalism to account for kinetically stabilised surface reconstructions are presented. Experimental situations, which may give rise to chemical potentials beyond the thermodynamic limit are mentioned. Examples of equilibrium, extended and meta‐stable surface phase diagrams are shown and discussed.

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Ab initiostudy of the thermodynamic properties of nonmagnetic elementary fcc metals: Exchange-correlation-related error bars and chemical trends

Cited by 247 publications

References 53 publications

Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

Temperature-driven phase transitions from first principles including all relevant excitations: The fcc-to-bcc transition in Ca

Thermal expansion of rock-salt cubic AlN

Handling Time and Temperature in Materials Simulations

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