PAVLŮ, Jana, Petr ŘEHÁK, Jan VŘEŠŤÁL a 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, roč. 51, December, s. 161-171. ISSN 0364-5916. Dostupné z: 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 a 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, roč.~51, December, s.~161-171. ISSN~0364-5916. Dostupné z: https://dx.doi.org/10.1016/j.calphad.2015.08.006.
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