| PAVLŮ, Jana, Petr ŘEHÁK, Jan VŘEŠŤÁL and Mojmír ŠOB. Combined quantum-mechanical and Calphad approach to description of heat capacity of pure elements below room temperature. CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2015, vol. 51, December, p. 161-171. ISSN 0364-5916. Available from: https://dx.doi.org/10.1016/j.calphad.2015.08.006. |
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@article{1318707,
author = {Pavlů, Jana and Řehák, Petr and Vřešťál, Jan and Šob, Mojmír},
article_location = {OXFORD},
article_number = {December},
doi = {http://dx.doi.org/10.1016/j.calphad.2015.08.006},
keywords = {Calculations; Gibbs free energy; Polynomials; Quantum theory; Specific heat Einstein temperature; Low temperatures; Pure elements; SGTE data; Zero Kelvin},
language = {eng},
issn = {0364-5916},
journal = {CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY},
title = {Combined quantum-mechanical and Calphad approach to description of heat capacity of pure elements below room temperature},
url = {http://ac.els-cdn.com/S0364591615300146/1-s2.0-S0364591615300146-main.pdf?_tid=752f8686-9419-11e5-8891-00000aab0f26&acdnat=1448527456_34d23b0be303cd8ee3d3d7b557c986da},
volume = {51},
year = {2015}
}
TY - JOUR
ID - 1318707
AU - Pavlů, Jana - Řehák, Petr - Vřešťál, Jan - Šob, Mojmír
PY - 2015
TI - Combined quantum-mechanical and Calphad approach to description of heat capacity of pure elements below room temperature
JF - CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY
VL - 51
IS - December
SP - 161-171
EP - 161-171
PB - PERGAMON-ELSEVIER SCIENCE LTD
SN - 03645916
KW - Calculations
KW - Gibbs free energy
KW - Polynomials
KW - Quantum theory
KW - Specific heat Einstein temperature
KW - Low temperatures
KW - Pure elements
KW - SGTE data
KW - Zero Kelvin
UR - http://ac.els-cdn.com/S0364591615300146/1-s2.0-S0364591615300146-main.pdf?_tid=752f8686-9419-11e5-8891-00000aab0f26&acdnat=1448527456_34d23b0be303cd8ee3d3d7b557c986da
L2 - http://ac.els-cdn.com/S0364591615300146/1-s2.0-S0364591615300146-main.pdf?_tid=752f8686-9419-11e5-8891-00000aab0f26&acdnat=1448527456_34d23b0be303cd8ee3d3d7b557c986da
N2 - 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.
ER -
PAVLŮ, Jana, Petr ŘEHÁK, Jan VŘEŠŤÁL and Mojmír ŠOB. Combined quantum-mechanical and Calphad approach to description of heat capacity of pure elements below room temperature. \textit{CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY}. OXFORD: PERGAMON-ELSEVIER SCIENCE LTD, 2015, vol.~51, December, p.~161-171. ISSN~0364-5916. Available from: https://dx.doi.org/10.1016/j.calphad.2015.08.006.
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