Publication detail

Combined quantum-mechanical and Calphad approach to description of heat capacity of pure elements below room temperature

PAVLŮ, J. ŘEHÁK, P. VŘEŠŤÁL, J. ŠOB, M.

Original Title

Combined quantum-mechanical and Calphad approach to description of heat capacity of pure elements below room temperature

Type

journal article in Web of Science

Language

English

Original Abstract

Einstein temperature(TE) wasdeterminedby fitting ofexperimentalheatcapacitydatabytheEinstein function onlywhichensuresthatitwillrepresenttheharmonicvibrationalGibbsenergyonly.Thevalues of theelectronicandanharmoniccontributionstoGibbsenergy(heatcapacity)of51elementsinstable state aredeterminedby fitting theparametersofpolynomialsdescribingthesecontributionstoSGTE data at Tlim. PolynomialspublishedbyChenandSundman(2001)wereused.Parameters a, b, and c of those polynomialshaveaparticularphysicalmeaninginthetemperatureinterval(0oToTlim) (inK) only (Tlim is thelow-temperaturelimitofvalidityofSGTEdata).Forillustration,theresultsofcalculation of heatcapacitiesinlow-temperatureregionperformedbyPHONsoftwarearepresented.Gainedther- modynamic datamakeitpossibletoperformcorrectCalphadmodelingofphasediagramsbelowroom temperature;forthispurpose,theSGTE-typeformulas(intheformofG-HSER)forGibbsenergiesof51 elements studiedareprovided.Theaimofthispaperistoshowrelativesimpleandphysicallycorrect waytoextendtheSGTEdatato0K,whichcanbesupportedbyabinitiophononcalculationsinthe future.

Keywords

Einstein temperature; Heat capacity; SGTE data; Pure elements; Zero Kelvin; Low temperature

Authors

PAVLŮ, J.; ŘEHÁK, P.; VŘEŠŤÁL, J.; ŠOB, M.

RIV year

2015

Released

1. 12. 2015

Publisher

PERGAMON-ELSEVIER SCIENCE LTD, THE BOULEVARD, LANGFORD LANE, KIDLINGTON, OXFORD OX5 1GB, ENGLAND

ISBN

0364-5916

Periodical

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Year of study

51

Number

1

State

United Kingdom of Great Britain and Northern Ireland

Pages from

161

Pages to

171

Pages count

11

URL

http://www.sciencedirect.com/science/article/pii/S0364591615300146

BibTex

@article{BUT118708,
  author="Jana {Pavlů} and Petr {Řehák} and Jan {Vřešťál} and Mojmír {Šob}",
  title="Combined quantum-mechanical and Calphad approach to description of heat capacity of pure elements below room temperature",
  journal="CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY",
  year="2015",
  volume="51",
  number="1",
  pages="161--171",
  doi="10.1016/j.calphad.2015.08.006",
  issn="0364-5916",
  url="http://www.sciencedirect.com/science/article/pii/S0364591615300146"
}