The structural stabilities of the intermetallics and the solid-state phase transformations induced by lattice vibration effects in the Al-Zr system by first-principles calculations
文献类型：期刊论文
| 作者 | H. Zhang ; S. Q. Wang |
| 刊名 | Journal of Materials Research
 |
| 出版日期 | 2010 |
| 卷号 | 25期号:9页码:1689-1694 |
| 关键词 | thermodynamic properties degrees k aluminum phonons alloys sc ti |
| ISSN号 | 0884-2914 |
| 中文摘要 | We investigated the structural stabilities of the intermetallics and the solid-state phase transformations induced by lattice vibration effects in the Al-Zr system by first-principles calculations. The calculated lattice parameters of all the phases and the phonon dispersion relations for pure Al and Zr are in good agreement with the experimental data. AlZr(oC8), Al(4)Zr(5)(hP18), and Al(3)Zr(5)(t132) are predicted to be the high-temperature phases. To study the structural stabilities at high temperatures, the thermodynamic properties of the intermetallics are calculated via the linear response approach within the harmonic approximation. Thanks to the calculated enthalpies of formation at high temperatures, Al(3)Zr(5) is predicted to be stabilized above 1163 K with respect to AlZr(2) and Al(2)Zr(3), in good agreement with the phase transformation temperature (1273 K) in the experimental phase diagram. |
| 原文出处 | |
| 公开日期 | 2012-04-13 |
| 源URL | [http://210.72.142.130/handle/321006/31690]  |
| 专题 | 金属研究所_中国科学院金属研究所 |
| 推荐引用方式 GB/T 7714 | H. Zhang,S. Q. Wang. The structural stabilities of the intermetallics and the solid-state phase transformations induced by lattice vibration effects in the Al-Zr system by first-principles calculations[J]. Journal of Materials Research,2010,25(9):1689-1694. |
| APA | H. Zhang,&S. Q. Wang.(2010).The structural stabilities of the intermetallics and the solid-state phase transformations induced by lattice vibration effects in the Al-Zr system by first-principles calculations.Journal of Materials Research,25(9),1689-1694. |
| MLA | H. Zhang,et al."The structural stabilities of the intermetallics and the solid-state phase transformations induced by lattice vibration effects in the Al-Zr system by first-principles calculations".Journal of Materials Research 25.9(2010):1689-1694. |
入库方式： OAI收割
来源：金属研究所
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