On the heredity and evolution of icosahedral clusters during the rapid solidification of liquid Cu50Zr50 alloys
On the heredity and evolution of icosahedral clusters during the rapid solidification of liquid Cu50Zr50 alloys
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液态Cu50Zr50合金快速凝固过程中二十面体团簇的遗传与演化
DOI：
10.1016/j.jnoncrysol.2013.06.010
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发表时间：
2013-10
影响因子：
3.5
通讯作者：
R.S.Liu
中科院分区：
文献类型：
--
作者：
D.D.Wen;P.Peng;Y.Q.Jiang;R.S.Liu
采用分子动力学模拟方法研究了Cu 50 Zr 50合金在5 K/ns冷却速率下快速凝固过程中二十面体团簇的遗传特性。基于H-A键型指数的团簇型指数分析表明，（12 0 12 0）二十面体及其畸变构型（12 8/1551 2/1541 2/1431）在非晶合金的形成中起关键作用。在Tg时，（12 0 12 0）和（12 8/1551 2/1541 2/1431）基团簇数目显著增加，其中以Cu为中心的Cu6Zr7、Cu7Zr6和Cu5Zr8团簇为主。通过对快速凝固过程中组态演化的反向跟踪研究，进一步揭示了二十面体团簇在过冷液相中的组态遗传是快速凝固Cu 50 Zr 50合金的一个内在特征，但组态遗传的起始仅出现在Tm-Tg的过冷液相区。Tg以下，二十面体的完全遗传占优势，Tg时遗传分数明显上升。相对于（128/1551 2/1541 2/1431）畸变二十面体，标准（120120）二十面体具有较高的结构稳定性和较大的遗传能力，且大多数是通过构型而不是化学序进行遗传。
A molecular dynamics simulation is performed to investigate the heredity characteristics of icosahedral clusters during the rapid solidification of liquid Cu50Zr50alloy at a cooling rate of 5 K/ns. The analysis from a cluster-type index based on the H–A bond-type index shows that (12 0 12 0) icosahedra and their distorted configurations (12 8/1551 2/1541 2/1431) play a key role in the formation of glassy alloys. AtTg, the numbers of (12 0 12 0) and (12 8/1551 2/1541 2/1431) basic clusters significantly increase and most of which are Cu-centered Cu6Zr7, Cu7Zr6and Cu5Zr8clusters. An inverse tracking investigation on the configuration evolution during the rapid solidification further reveals that the configuration heredity of icosahedral clusters in the super-cooled liquid is an intrinsic feature of the rapidly solidified Cu50Zr50alloys, but the onset of configuration heredity merely emerges in the super-cooled liquid region ofTm–Tg. BelowTg, the perfect heredity of icosahedra is dominant and a distinctly ascent in heredity fractionfitakes place atTg. Relative to (12 8/1551 2/1541 2/1431) distorted icosahedra, the standard (12 0 12 0) icosahedra are of high structural stability and large genetic ability, and most of which are passed down by means of the configuration rather than the chemical order.
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DOI：
10.1063/1.4737381
发表时间：
2012-07
期刊：
The Journal of chemical physics
影响因子：
--
作者：
N. Mauro;W. Fu;J. Bendert;Y. Cheng;E. Ma;K. Kelton
通讯作者：
N. Mauro;W. Fu;J. Bendert;Y. Cheng;E. Ma;K. Kelton
影响因子：
3.5
作者：
Mattern, N.;Schoeps, A.;Eckert, J.
通讯作者：
Eckert, J.
影响因子：
3.7
作者：
D. Ma;A. Stoica;Xun-li Wang;Zhaoping Lu;M. Xu;M. Kramer
通讯作者：
D. Ma;A. Stoica;Xun-li Wang;Zhaoping Lu;M. Xu;M. Kramer
影响因子：
3.5
作者：
Pan, S. P.;Qin, J. Y.;Wang, W. M.;Gu, T. K.
通讯作者：
Gu, T. K.
影响因子：
4.1
作者：
PLIMPTON, S
通讯作者：
PLIMPTON, S