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

Hui Zhang; Shaoqing Wang

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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

机译：用第一性原理计算Al-Zr体系中晶格振动效应引起的金属间化合物的结构稳定性和固态相变

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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_4Zr_5(hP18), and Al_3Zr_5(tI32) 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_3Zr_5 is predicted to be stabilized above 1163 K with respect to AlZr_2 and Al_2Zr_3, in good agreement with the phase transformation temperature (1273 K) in the experimental phase diagram.

机译：我们通过第一性原理计算研究了金属间化合物的结构稳定性以及由Al-Zr系统中的晶格振动效应引起的固态相变。计算出的纯Al和Zr所有相的晶格参数和声子色散关系与实验数据吻合良好。预测AlZr（oC8），Al_4Zr_5（hP18）和Al_3Zr_5（tI32）为高温相。为了研究高温下的结构稳定性，通过谐波近似内的线性响应方法来计算金属间化合物的热力学性质。由于计算出的高温形成焓，预计Al_3Zr_5相对于AlZr_2和Al_2Zr_3稳定在1163 K以上，与实验相图中的相变温度（1273 K）很好地吻合。

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《Journal of Materials Research》 |2010年第9期|P.1689-1694|共6页
作者
Hui Zhang; Shaoqing Wang;
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作者单位

Shenyang National Laboratory for Materials Science, Institute of Metal Research,Chinese Academy of Sciences, Shenyang 110016, People's Republic of China;

rnShenyang National Laboratory for Materials Science, Institute of Metal Research,Chinese Academy of Sciences, Shenyang 110016, People's Republic of China;

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收录信息美国《科学引文索引》(SCI);美国《工程索引》(EI);美国《生物学医学文摘》(MEDLINE);
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正文语种 eng
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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

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