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Title: Experimental formation enthalpies for intermetallic phases and other inorganic compounds

Abstract

The standard enthalpy of formation of a compound is the energy associated with the reaction to form the compound from its component elements. The standard enthalpy of formation is a fundamental thermodynamic property that determines its phase stability, which can be coupled with other thermodynamic data to calculate phase diagrams. Calorimetry provides the only direct method by which the standard enthalpy of formation is experimentally measured. However, the measurement is often a time and energy intensive process. We present a dataset of enthalpies of formation measured by high-temperature calorimetry. The phases measured in this dataset include intermetallic compounds with transition metal and rare-earth elements, metal borides, metal carbides, and metallic silicides. These measurements were collected from over 50 years of calorimetric experiments. The dataset contains 1,276 entries on experimental enthalpy of formation values and structural information. Most of the entries are for binary compounds but ternary and quaternary compounds are being added as they become available. In conclusion, the dataset also contains predictions of enthalpy of formation from first-principles calculations for comparison.

Authors:
 [1];  [2]; ORCiD logo [2];  [1]
  1. Illinois Inst. of Technology, Chicago, IL (United States). Dept. of Mechanical, Materials and Aerospace Engineering
  2. Illinois Inst. of Technology, Chicago, IL (United States). Thermal Processing Technology Center
Publication Date:
Research Org.:
Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). National Energy Research Scientific Computing Center
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1490977
Grant/Contract Number:  
AC02-05CH11231
Resource Type:
Accepted Manuscript
Journal Name:
Scientific Data
Additional Journal Information:
Journal Volume: 4; Journal ID: ISSN 2052-4463
Publisher:
Nature Publishing Group
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CHEMISTRY

Citation Formats

Kim, George, Meschel, S. V., Nash, Philip, and Chen, Wei. Experimental formation enthalpies for intermetallic phases and other inorganic compounds. United States: N. p., 2017. Web. doi:10.1038/sdata.2017.162.
Kim, George, Meschel, S. V., Nash, Philip, & Chen, Wei. Experimental formation enthalpies for intermetallic phases and other inorganic compounds. United States. doi:10.1038/sdata.2017.162.
Kim, George, Meschel, S. V., Nash, Philip, and Chen, Wei. Tue . "Experimental formation enthalpies for intermetallic phases and other inorganic compounds". United States. doi:10.1038/sdata.2017.162. https://www.osti.gov/servlets/purl/1490977.
@article{osti_1490977,
title = {Experimental formation enthalpies for intermetallic phases and other inorganic compounds},
author = {Kim, George and Meschel, S. V. and Nash, Philip and Chen, Wei},
abstractNote = {The standard enthalpy of formation of a compound is the energy associated with the reaction to form the compound from its component elements. The standard enthalpy of formation is a fundamental thermodynamic property that determines its phase stability, which can be coupled with other thermodynamic data to calculate phase diagrams. Calorimetry provides the only direct method by which the standard enthalpy of formation is experimentally measured. However, the measurement is often a time and energy intensive process. We present a dataset of enthalpies of formation measured by high-temperature calorimetry. The phases measured in this dataset include intermetallic compounds with transition metal and rare-earth elements, metal borides, metal carbides, and metallic silicides. These measurements were collected from over 50 years of calorimetric experiments. The dataset contains 1,276 entries on experimental enthalpy of formation values and structural information. Most of the entries are for binary compounds but ternary and quaternary compounds are being added as they become available. In conclusion, the dataset also contains predictions of enthalpy of formation from first-principles calculations for comparison.},
doi = {10.1038/sdata.2017.162},
journal = {Scientific Data},
number = ,
volume = 4,
place = {United States},
year = {2017},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

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Cited by: 5 works
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Figures / Tables:

Table 1 Table 1: Description of the key-value pairs contained in the JSON file. The details of the measurement of the enthalpy of formation for each entry in the JSON file are contained in key-value pairs. The table lists the keys, and a description of the value associated with each key.

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    Figures/Tables have been extracted from DOE-funded journal article accepted manuscripts.