Publication details
Combined quantum-mechanical and Calphad approach to description of heat capacity of pure elements below room temperature
| Authors | |
|---|---|
| Year of publication | 2015 |
| Type | Article in Periodical |
| Magazine / Source | CALPHAD-COMPUTER COUPLING OF PHASE DIAGRAMS AND THERMOCHEMISTRY |
| MU Faculty or unit | |
| 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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