cp-tools: A Python library for predicting heat capacity of crystalline substances
A Python library, called cp-tools, is presented that can be used to predict heat capacity cpof a crystalline phase based on the Debye temperature, thermal expansion coefficient at the Debye temperature, and the zero-Kelvin properties volume and bulk modulus. The temperature dependence of thermal exp...
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| Format: | Article |
| Language: | English |
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Elsevier
2019-01-01
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| Series: | SoftwareX |
| Online Access: | http://www.sciencedirect.com/science/article/pii/S2352711018301791 |
| Summary: | A Python library, called cp-tools, is presented that can be used to predict heat capacity cpof a crystalline phase based on the Debye temperature, thermal expansion coefficient at the Debye temperature, and the zero-Kelvin properties volume and bulk modulus. The temperature dependence of thermal expansion, volume, bulk modulus and heat capacity can be assessed to obtain a reliable thermodynamic description of a substance. In addition, several scripts are provided for obtaining and evaluating the input parameters from experimental data. Keywords: CALPHAD, Heat capacity, Thermodynamic modelling |
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| ISSN: | 2352-7110 |