Effect of high pressure on the formation and evolution of clusters during the rapid solidification of zirconium melts
Effect of high pressure on the formation and evolution of clusters during the rapid solidification of zirconium melts
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高压对锆熔体快速凝固过程中团簇形成和演化的影响
DOI：
10.1016/j.commatsci.2017.07.040
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发表时间：
2017-12
影响因子：
3.3
通讯作者：
Peng Ping
中科院分区：
文献类型：
--
作者：
Wen Dadong;Deng Yonghe;Liu Jian;Tian Zean;Peng Ping
采用分子动力学模拟方法研究了0-80 GPa压力下液态锆快速凝固过程中团簇的形成和演化。采用对分布函数、Honeycut Anderson键对指数法和改进的团簇指数法对局域原子结构进行了分析。结果表明，Zr熔体在30-60 GPa压力下可完全玻璃化。(13 1-1441 10-1551 2-1661）在Zr金属玻璃的形成过程中起主导作用的是Kasper团簇，而不是（12 12-1551）二十面体。Kasper团簇的数目随着压强的增加而增加。在≤20 GPa压力下，得到了稳定的六方密堆积（HCP）与亚稳体心立方（BCC）结构共存的结构，并在最终固体中发生相分离。体心立方结构的比例随着压力的增加而增加。Zr熔体晶化过程中基本团簇的演化规律为Kasper团簇→（14 6-1441 8-1661）BCC →（12 6-1421 6-1422）HCP。在≥70 GPa下的晶化缺少中间阶段。相反，过冷液态（scl）Zr直接转变为由（12 12-1551）二十面体和（14 12- 1551 2-1661）Kasper团簇组成的A15相（scl → A15）。A15结构随着压力的增加而完善。致密化和原子扩散之间的竞争有助于非单调的影响，高压力对锆熔体的快速冷却。
The formation and evolution of clusters during the rapid solidification of liquid zirconium (Zr) under the pressure of 0–80 GPa were examined through molecular dynamics simulations. Local atomic structures were analyzed using pair-distribution function, Honeycutt–Anderson bond-pair index method, and developed cluster-type index method. Results revealed that Zr melts can be completely vitrified into a glassy state under 30–60 GPa. (13 1-1441 10-1551 2-1661) Kasper clusters, instead of (12 12-1551) icosahedra, dominate the formation of Zr metallic glasses. The numbers of Kasper clusters increase with increasing pressure. Under ≤20 GPa, the coexistence structures of the stable hexagonal close-packed (HCP) with meta-stable body-centered cubic (BCC) configurations are obtained with phase separation in the final solids. The fraction of BCC structures increases with increasing pressure. The evolution of basic clusters in the crystallization of Zr melts always takes the path of Kasper clusters → (14 6-1441 8-1661) BCC → (12 6-1421 6-1422) HCP. Crystallization under ≥70 GPa lacks an intermediate stage. Instead, the supercooled liquid (scl) Zr is directly transformed into A15 phase (scl → A15), which is composed of (12 12-1551) icosahedra and (14 12-1551 2-1661) Kasper clusters. The A15 structure is perfected with increasing pressure. Competition between densification and atomic diffusion contributes to the non-monotonic effect of high pressures on the rapid cooling of Zr melts.
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影响因子：
3.7
作者：
NELSON, DR
通讯作者：
NELSON, DR
DOI：
10.1021/jp804836b
发表时间：
2008-12
期刊：
The journal of physical chemistry. A
影响因子：
--
作者：
Z. Tian;Rang-su Liu;C. Zheng;Hai-rong Liu;Z. Hou;P. Peng
通讯作者：
Z. Tian;Rang-su Liu;C. Zheng;Hai-rong Liu;Z. Hou;P. Peng
影响因子：
64.8
作者：
L. Zhong;Jiangwei Wang;H. Sheng;Ze Zhang;S. Mao
通讯作者：
L. Zhong;Jiangwei Wang;H. Sheng;Ze Zhang;S. Mao
DOI：
10.1007/s11433-008-0051-4
发表时间：
2008-04
期刊：
Science in China Series G: Physics, Mechanics and Astronomy
影响因子：
--
作者：
K. Yao;N. Chen
通讯作者：
K. Yao;N. Chen
高压下Pd81Si19非晶合金的原子结构
影响因子：
9.4
作者：
Lou, H. B.;Xiong, L. H.;Jiang, J. Z.
通讯作者：
Jiang, J. Z.