Ab initio thermodynamics studies on the phase stability of PtO2 under ambient and high-pressure conditions
文献类型：期刊论文
| 作者 | Chen, Quan1,2; Yang, Yong1,3
|
| 刊名 | COMPUTATIONAL MATERIALS SCIENCE
 |
| 出版日期 | 2020-07-01 |
| 卷号 | 180 |
| 关键词 | Platinum dioxide Ab initio thermodynamics Phase stability High pressure Phase transformation |
| ISSN号 | 0927-0256 |
| DOI | 10.1016/j.commatsci.2020.109708 |
| 通讯作者 | Yang, Yong(yyanglab@issp.ac.cn) |
| 英文摘要 | We studied the structural and thermodynamic properties of platinum dioxide (PtO2) at ambient and high pressures by using ab initio thermodynamics calculations. The Gibbs free energies of two stable phases of PtO2, alpha-PtO2 and beta-PtO2, were calculated, and the latter turns out to be energetically the most stable within a wide range of temperature (0-600 K) and pressure (0-51GPa). To study the thermodynamic stability of PtO2, we have developed a method to effectively calculate the entropy and Gibbs free energies of O-2 molecules at gas phase. Using the free energy data of O-2, that of PtO2 and bulk Pt which are calculated with the quasi-harmonic approximation (QHA) and finite temperature correction, we showed that beta-PtO2 will decompose into Pt and O-2 at around 646 K, comparing well with experimental observation. Based on first-principles calculations and particle-swarm optimization (PSO) method for structure search, we have investigated the high-pressure behavior of PtO2. It is predicted that beta-PtO2 will be transformed to alpha-PtO2 at a pressure of similar to 51 GPa. In addition, we found that temperature plays a minor role in the beta-to-alpha phase transformation. |
| WOS关键词 | CHEMICAL CONSTANT ; CRYSTAL-STRUCTURE ; PLATINUM ; GAS ; BETA-PTO2 ; OXIDES ; FORM |
| 资助项目 | National Natural Science Foundation of China[11474285] ; National Natural Science Foundation of China[11534012] |
| WOS研究方向 | Materials Science |
| 语种 | 英语 |
| WOS记录号 | WOS:000539337000003 |
| 出版者 | ELSEVIER |
| 资助机构 | National Natural Science Foundation of China |
| 源URL | [http://ir.hfcas.ac.cn:8080/handle/334002/103027]  |
| 专题 | 中国科学院合肥物质科学研究院 |
| 通讯作者 | Yang, Yong |
| 作者单位 | 1.Chinese Acad Sci, Inst Solid State Phys, Key Lab Mat Phys, Hefei 230031, Peoples R China 2.Anhui Univ, Inst Phys Sci & Informat Technol, Hefei 230601, Peoples R China 3.Univ Sci & Technol China, Grad Sch, Sci Isl Branch, Hefei 230026, Peoples R China |
| 推荐引用方式 GB/T 7714 | Chen, Quan,Yang, Yong. Ab initio thermodynamics studies on the phase stability of PtO2 under ambient and high-pressure conditions[J]. COMPUTATIONAL MATERIALS SCIENCE,2020,180. |
| APA | Chen, Quan,&Yang, Yong.(2020).Ab initio thermodynamics studies on the phase stability of PtO2 under ambient and high-pressure conditions.COMPUTATIONAL MATERIALS SCIENCE,180. |
| MLA | Chen, Quan,et al."Ab initio thermodynamics studies on the phase stability of PtO2 under ambient and high-pressure conditions".COMPUTATIONAL MATERIALS SCIENCE 180(2020). |
入库方式： OAI收割
来源：合肥物质科学研究院
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