Dataset of bond enthalpies (εAA, εAB, εBB) in 975 binary intermetallic compounds

The concept of a bond energy between a pair of atoms is well-established in chemistry and physics. In materials science, it is a fundamental parameter in the development of thermodynamic models such as the regular, quasi-chemical and sub-regular solution models, as well as the central atoms model. A...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Daniel Miracle, Amanda Dahlman, Garth Wilks, James E. Dahlman
Formato:	article
Lenguaje:	EN
Publicado:	Elsevier 2021
Materias:	Thermodynamics bond strength metals and alloys regular solution model chemical bond strength coordination number Computer applications to medicine. Medical informatics R858-859.7 Science (General) Q1-390
Acceso en línea:	https://doaj.org/article/0bff585f0d884f078c8665c4b586810f
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:0bff585f0d884f078c8665c4b586810f
record_format	dspace
spelling	oai:doaj.org-article:0bff585f0d884f078c8665c4b586810f2021-12-04T04:34:38ZDataset of bond enthalpies (εAA, εAB, εBB) in 975 binary intermetallic compounds2352-340910.1016/j.dib.2021.107652https://doaj.org/article/0bff585f0d884f078c8665c4b586810f2021-12-01T00:00:00Zhttp://www.sciencedirect.com/science/article/pii/S2352340921009276https://doaj.org/toc/2352-3409The concept of a bond energy between a pair of atoms is well-established in chemistry and physics. In materials science, it is a fundamental parameter in the development of thermodynamic models such as the regular, quasi-chemical and sub-regular solution models, as well as the central atoms model. Accurate bond dissociation enthalpies are available for gaseous molecular compounds, but these values are likely to differ significantly from single bond strengths between atoms in liquids and solids. While interatomic potential functions have been developed for atomic pairs by fitting to observed quantities, these functions often contain invariant transformations that yield bond energies that differ by up to a factor of four from values provided by other potentials for the same system, even though both may produce the same physical properties. Moreover, there is presently no widely used approach to determine bond enthalpies in condensed phases. An approach has been developed earlier to calculate bond enthalpies in solid and liquid phases using classical thermodynamic concepts, measured enthalpies for compound formation and elemental sublimation, and by counting bonds in the thermodynamically stable product and reactant phases (Miracle et al., 2011). That work reported bond enthalpies for essentially all stable solid and liquid elements, as well as bond strengths between unlike atoms for 71 different intermetallic compounds in 15 binary systems. This earlier work was validated by estimating elemental fusion enthalpies and surface energies, as well as formation enthalpies for ternary intermetallic compounds. Given the utility of this approach, the present dataset applies this earlier methodology to produce bond enthalpies between unlike atom pairs in an additional 904 binary intermetallic compounds from 443 systems, giving a total dataset of 975 bond enthalpies from 458 binary systems. Typical errors in the values reported here (from enthalpy measurements) are ±4%, and larger errors of about ±10-30% occur for a small subset of values where the number of bonds in the structure are difficult to establish. Used appropriately, these bond enthalpies enable classical approximations that—to first order—can capture critical material properties. A wide range of such estimates are possible, including the energies of vacancies and other atomic defects, solution enthalpies for complex, concentrated solid solution alloys (CCAs), formation enthalpies of higher-order compounds, and metallic glass stability. These bond enthalpies may also be useful for establishing trends in systematic studies that cover many systems, thus narrowing the scope of subsequent experimental measurements or computations which are more accurate, but are also more difficult and time consuming.Daniel MiracleAmanda DahlmanGarth WilksJames E. DahlmanElsevierarticleThermodynamicsbond strengthmetals and alloysregular solution modelchemical bond strengthcoordination numberComputer applications to medicine. Medical informaticsR858-859.7Science (General)Q1-390ENData in Brief, Vol 39, Iss , Pp 107652- (2021)
institution	DOAJ
collection	DOAJ
language	EN
topic	Thermodynamics bond strength metals and alloys regular solution model chemical bond strength coordination number Computer applications to medicine. Medical informatics R858-859.7 Science (General) Q1-390
spellingShingle	Thermodynamics bond strength metals and alloys regular solution model chemical bond strength coordination number Computer applications to medicine. Medical informatics R858-859.7 Science (General) Q1-390 Daniel Miracle Amanda Dahlman Garth Wilks James E. Dahlman Dataset of bond enthalpies (εAA, εAB, εBB) in 975 binary intermetallic compounds
description	The concept of a bond energy between a pair of atoms is well-established in chemistry and physics. In materials science, it is a fundamental parameter in the development of thermodynamic models such as the regular, quasi-chemical and sub-regular solution models, as well as the central atoms model. Accurate bond dissociation enthalpies are available for gaseous molecular compounds, but these values are likely to differ significantly from single bond strengths between atoms in liquids and solids. While interatomic potential functions have been developed for atomic pairs by fitting to observed quantities, these functions often contain invariant transformations that yield bond energies that differ by up to a factor of four from values provided by other potentials for the same system, even though both may produce the same physical properties. Moreover, there is presently no widely used approach to determine bond enthalpies in condensed phases. An approach has been developed earlier to calculate bond enthalpies in solid and liquid phases using classical thermodynamic concepts, measured enthalpies for compound formation and elemental sublimation, and by counting bonds in the thermodynamically stable product and reactant phases (Miracle et al., 2011). That work reported bond enthalpies for essentially all stable solid and liquid elements, as well as bond strengths between unlike atoms for 71 different intermetallic compounds in 15 binary systems. This earlier work was validated by estimating elemental fusion enthalpies and surface energies, as well as formation enthalpies for ternary intermetallic compounds. Given the utility of this approach, the present dataset applies this earlier methodology to produce bond enthalpies between unlike atom pairs in an additional 904 binary intermetallic compounds from 443 systems, giving a total dataset of 975 bond enthalpies from 458 binary systems. Typical errors in the values reported here (from enthalpy measurements) are ±4%, and larger errors of about ±10-30% occur for a small subset of values where the number of bonds in the structure are difficult to establish. Used appropriately, these bond enthalpies enable classical approximations that—to first order—can capture critical material properties. A wide range of such estimates are possible, including the energies of vacancies and other atomic defects, solution enthalpies for complex, concentrated solid solution alloys (CCAs), formation enthalpies of higher-order compounds, and metallic glass stability. These bond enthalpies may also be useful for establishing trends in systematic studies that cover many systems, thus narrowing the scope of subsequent experimental measurements or computations which are more accurate, but are also more difficult and time consuming.
format	article
author	Daniel Miracle Amanda Dahlman Garth Wilks James E. Dahlman
author_facet	Daniel Miracle Amanda Dahlman Garth Wilks James E. Dahlman
author_sort	Daniel Miracle
title	Dataset of bond enthalpies (εAA, εAB, εBB) in 975 binary intermetallic compounds
title_short	Dataset of bond enthalpies (εAA, εAB, εBB) in 975 binary intermetallic compounds
title_full	Dataset of bond enthalpies (εAA, εAB, εBB) in 975 binary intermetallic compounds
title_fullStr	Dataset of bond enthalpies (εAA, εAB, εBB) in 975 binary intermetallic compounds
title_full_unstemmed	Dataset of bond enthalpies (εAA, εAB, εBB) in 975 binary intermetallic compounds
title_sort	dataset of bond enthalpies (εaa, εab, εbb) in 975 binary intermetallic compounds
publisher	Elsevier
publishDate	2021
url	https://doaj.org/article/0bff585f0d884f078c8665c4b586810f
work_keys_str_mv	AT danielmiracle datasetofbondenthalpieseaaeabebbin975binaryintermetalliccompounds AT amandadahlman datasetofbondenthalpieseaaeabebbin975binaryintermetalliccompounds AT garthwilks datasetofbondenthalpieseaaeabebbin975binaryintermetalliccompounds AT jamesedahlman datasetofbondenthalpieseaaeabebbin975binaryintermetalliccompounds
_version_	1718372951406936064

Dataset of bond enthalpies (εAA, εAB, εBB) in 975 binary intermetallic compounds

Ejemplares similares