A first-principles study of the phase transition from Holl-I to Holl-II in the composition KAlSi3O8
文献类型：期刊论文
| 作者 | Deng, Liwei1; Liu, Xi1; Liu, Hong2; Zhang, Yigang3 |
| 刊名 | AMERICAN MINERALOGIST
 |
| 出版日期 | 2011-07-01 |
| 卷号 | 96期号:7页码:974-982 |
| 关键词 | Equation of state first-principles simulation Holl-I Holl-II phase transition |
| ISSN号 | 0003-004X |
| DOI | 10.2138/am.2011.3689 |
| 文献子类 | Article |
| 英文摘要 | The phase relation and structural evolution of Holl-I and Holl-II in the composition KAlSi3O8 at 0 K have been investigated by the first-principles method up to 130 GPa. Holl-I and Holl-I I are polymorphs of KAlSi3O8 stable at low pressures and high pressures, respectively. The transition pressure is determined at similar to 23(5) GPa, in agreement with recent experimental observations. All experimentally observed major changes associated with this phase transition such as the deviation of the gamma-angle from 90 degrees, splitting of the a- and b-axes, as well as its P-V evolution, are successfully simulated. By evaluating the effect of different Al/Si substitution mechanisms on the computing cell of Holl-I, we have found: (1) different Al/Si substitution mechanisms do not result in apparent difference in the minimized cohesive energies, suggesting a possible random distribution of Al and Si; (2) different All Si substitution mechanisms lead to different powder X-ray diffraction features, which, compared to the experimentally observed powder X-ray diffraction data, implies that local non-random distribution of Al and Si exists to some extent in the Holl-I structure; and (3) the phase transition from Holl-I to Holl-II might be associated with a change in the distribution pattern of Al and Si in the structure. From the simulated compression data, we have derived K-0 = 174 GPa and V-0 = 244.82 angstrom(3) for Holl-I, and K-0 = 168 GPa and V-0 = 244.8 angstrom(3) for Holl-II (K-0' fixed at 4). The larger K-0 of Holl-I is probably related to the more stable squared open tunnel delimited by the rigid tetragonal octahedral framework, which is gradually deformed by compression in Holl-II after the phase transition from Holl-I to Holl-II. |
| WOS关键词 | INITIO MOLECULAR-DYNAMICS ; EARTHS LOWER MANTLE ; HIGH-PRESSURE TRANSITIONS ; EQUATION-OF-STATE ; CONTINENTAL-CRUST ; SYSTEM KALSI3O8-NAALSI3O8 ; CATION DISPLACEMENTS ; ENERGY CALCULATIONS ; HOLLANDITE ; TEMPERATURE |
| WOS研究方向 | Geochemistry & Geophysics ; Mineralogy |
| 语种 | 英语 |
| WOS记录号 | WOS:000292372400003 |
| 出版者 | MINERALOGICAL SOC AMER |
| 资助机构 | National Natural Science Foundation of China(40872033) ; National Natural Science Foundation of China(40872033) ; National Natural Science Foundation of China(40872033) ; National Natural Science Foundation of China(40872033) ; National Natural Science Foundation of China(40872033) ; National Natural Science Foundation of China(40872033) ; National Natural Science Foundation of China(40872033) ; National Natural Science Foundation of China(40872033) |
| 源URL | [http://ir.iggcas.ac.cn/handle/132A11/74379]  |
| 专题 | 中国科学院地质与地球物理研究所 |
| 通讯作者 | Deng, Liwei |
| 作者单位 | 1.Peking Univ, Key Lab Orogen Belts & Crustal Evolut, Minist Educ China, Sch Earth & Space Sci, Beijing 100871, Peoples R China 2.China Earthquake Adm, Inst Earthquake Sci, Beijing 100036, Peoples R China 3.Chinese Acad Sci, State Key Lab Lithospher Evolut, Inst Geol & Geophys, Beijing 100029, Peoples R China |
| 推荐引用方式 GB/T 7714 | Deng, Liwei,Liu, Xi,Liu, Hong,et al. A first-principles study of the phase transition from Holl-I to Holl-II in the composition KAlSi3O8[J]. AMERICAN MINERALOGIST,2011,96(7):974-982. |
| APA | Deng, Liwei,Liu, Xi,Liu, Hong,&Zhang, Yigang.(2011).A first-principles study of the phase transition from Holl-I to Holl-II in the composition KAlSi3O8.AMERICAN MINERALOGIST,96(7),974-982. |
| MLA | Deng, Liwei,et al."A first-principles study of the phase transition from Holl-I to Holl-II in the composition KAlSi3O8".AMERICAN MINERALOGIST 96.7(2011):974-982. |
入库方式： OAI收割
来源：地质与地球物理研究所
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