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

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	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 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
	H. Zhang; S. Q. Wang
	2010 ; 2010
发表期刊	Journal of Materials Research ; Journal of Materials Research
ISSN	0884-2914 ; 0884-2914
卷号	25 期号:9 页码:1689-1694
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.; 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.
部门归属	[zhang, hui; wang, shaoqing] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;zhang, h (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;zhanghui@imr.ac.cn ; [zhang, hui; wang, shaoqing] chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china.;zhang, h (reprint author), chinese acad sci, inst met res, shenyang natl lab mat sci, shenyang 110016, peoples r china;zhanghui@imr.ac.cn
关键词	Thermodynamic Properties Thermodynamic Properties Degrees k Degrees k Aluminum Aluminum Phonons Phonons Alloys Alloys Sc Sc Ti Ti
URL	查看原文 ; 查看原文
WOS记录号	WOS:000281494600003 ; WOS:000281494600003
引用统计	被引频次：10[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/31690
专题	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, 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, Journal of Materials Research,2010, 2010,25, 25(9):1689-1694, 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.