Detail publikace

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.

Originální název

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

Typ

článek v časopise ve Web of Science, Jimp

Jazyk

angličtina

Originální abstrakt

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.

Klíčová slova

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

Autoři

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

Rok RIV

2015

Vydáno

1. 12. 2015

Nakladatel

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

ISSN

0364-5916

Periodikum

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY

Ročník

51

Číslo

1

Stát

Spojené království Velké Británie a Severního Irska

Strany od

161

Strany do

171

Strany počet

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"
}