Ab initio thermodynamics of metals: Pt and Ru
| Autor: | Peng Hongjian, LI Xiaobo, Xie Youqing, Nie Yaozhuang |
|---|---|
| Rok vydání: | 2007 |
| Předmět: |
Materials science
Ab initio Thermodynamics chemistry.chemical_element Condensed Matter Physics Heat capacity Thermal expansion Electronic Optical and Magnetic Materials Ruthenium Metal Condensed Matter::Materials Science chemistry Ab initio quantum chemistry methods visual_art visual_art.visual_art_medium Density functional theory Electrical and Electronic Engineering Perturbation theory |
| Zdroj: | Physica B: Condensed Matter. 395:121-125 |
| ISSN: | 0921-4526 |
| DOI: | 10.1016/j.physb.2007.03.005 |
| Popis: | We present ab initio calculation of thermodynamic properties of platinum and ruthenium. We show that the method based on quasiharmonic approximation and density-functional perturbation theory can be used to predict precisely thermodynamic properties of metals, from cubic metal Pt to hexagonal metal Ru. The former is so heavy that the spin–orbital coupling should be considered; the latter has anisotropic thermal expansion. Our results for the properties such as thermal expansion and heat capacities are in good agreement with available experimental data in a wide range of temperature. |
| Databáze: | OpenAIRE |
| Externí odkaz: |
|
Full Text from ScienceDirect