J 2015

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

PAVLŮ, Jana, Petr ŘEHÁK, Jan VŘEŠŤÁL and Mojmír ŠOB

Basic information

Original name

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

Authors

PAVLŮ, Jana (203 Czech Republic, guarantor, belonging to the institution), Petr ŘEHÁK (203 Czech Republic, belonging to the institution), Jan VŘEŠŤÁL (203 Czech Republic, belonging to the institution) and Mojmír ŠOB (203 Czech Republic, belonging to the institution)

Edition

CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY, OXFORD, PERGAMON-ELSEVIER SCIENCE LTD, 2015, 0364-5916

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

20303 Thermodynamics

Country of publisher

United Kingdom of Great Britain and Northern Ireland

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 2.129

RIV identification code

RIV/00216224:14740/15:00081240

Organization unit

Central European Institute of Technology

DOI

http://dx.doi.org/10.1016/j.calphad.2015.08.006

UT WoS

000366790500016

Keywords in English

Calculations; Gibbs free energy; Polynomials; Quantum theory; Specific heat Einstein temperature; Low temperatures; Pure elements; SGTE data; Zero Kelvin

Tags

rivok

Tags

International impact, Reviewed
Změněno: 19/5/2017 14:02, Mgr. Eva Špillingová

Abstract

V originále

Einstein temperature (TE) was determined by fitting of experimental heat capacity data by the Einstein function only which ensures that it will represent the harmonic vibrational Gibbs energy only. The values of the electronic and anharmonic contributions to Gibbs energy (heat capacity) of 51 elements in stable state are determined by fitting the parameters of polynomials describing these contributions to SGTE data at Tlim. For illustration, the results of calculation of heat capacities in low-temperature region performed by PHON software are presented.

Links

ED1.1.00/02.0068, research and development project
Name: CEITEC - central european institute of technology
GA14-15576S, research and development project
Name: Komplexní studium fázových diagramů pokročilých kovových materiálů, kombinující ab initio a semiempirické modelování s experimentálními postupy
Investor: Czech Science Foundation
Displayed: 9/11/2024 01:00