Publication details

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

Authors

PAVLŮ Jana ŘEHÁK Petr VŘEŠŤÁL Jan ŠOB Mojmír

Year of publication 2015
Type Article in Periodical
Magazine / Source CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
MU Faculty or unit

Central European Institute of Technology

Citation
Web http://ac.els-cdn.com/S0364591615300146/1-s2.0-S0364591615300146-main.pdf?_tid=752f8686-9419-11e5-8891-00000aab0f26&acdnat=1448527456_34d23b0be303cd8ee3d3d7b557c986da
Doi http://dx.doi.org/10.1016/j.calphad.2015.08.006
Field Thermodynamics
Keywords Calculations; Gibbs free energy; Polynomials; Quantum theory; Specific heat Einstein temperature; Low temperatures; Pure elements; SGTE data; Zero Kelvin
Description 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.
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