Ag-Cu合金微结构演化与玻璃形成能力研究

doi:10.19596/j.cnki.1001-246x.8779

摘要/Abstract

摘要：

采用分子动力学方法模拟研究液态Ag-Cu合金在不同溶质浓度下快凝过程, 并通过双体分布函数、Honeycutt-Andersen键型指数和扩展团簇类型指数法(CTIM)对其微结构演化特性进行分析。结果表明: Ag-Cu快凝玻璃合金的主要键型为1551键, 有明显的局域5次对称性, 主要原子组态以正则二十面体团簇(12 12/1551)为主, Ag₆₀Cu₄₀的遗传分数最高, 玻璃形成能力最强。

关键词: Ag-Cu合金, 微结构, 演化, 遗传分数, 玻璃形成能力

Abstract:

The rapid solidification process of liquid Ag-Cu alloy at different solute concentrations are simulated by molecular dynamics method. The microstructure evolution characteristic of Ag-Cu alloy is analyzed by two-body distribution function, Honeycutt-Andersen bond type index and extended cluster type index method (CTIM). The results show that the main bond type of Ag-Cu quick setting glass alloy is 1551, and the local quintic symmetry are obvious. The main atomic configuration is icosahedral clusters, in which the regular icosahedral cluster (12 12/1551) is dominant. The highest heritable fraction f of Ag-Cu corresponds to the transition temperature of reduced glass, which proves that Ag₆₀Cu₄₀ has the best amorphous forming ability.

Key words: Ag-Cu alloy, microstructure, evolution, heritable fraction, glass forming ability

谭恒博, 戚双祥, 陈贝, 高明, 文大东, 刘涛, 邓永和. Ag-Cu合金微结构演化与玻璃形成能力研究[J]. 计算物理, 2025, 42(1): 90-97.

Hengbo TAN, Shuangxiang QI, Bei CHEN, Ming GAO, Dadong WEN, Tao LIU, Yonghe DENG. Study of Glass Formation Ability and Evolution of Microstructure of Ag-Cu Alloy[J]. Chinese Journal of Computational Physics, 2025, 42(1): 90-97.

图/表 10

图1 Ag-Cu合金平均原子总能和玻璃约化玻璃转变温度(a)平均总能随温度变化；(b)约化玻璃转变温度随组分变化

Fig.1 Average total atomic energy and reduced glass transition temperature of Ag-Cu alloy (a) variations of average total atomic energy with temperature; (b) variations of reduced glass transition temperature with composition

图2 Ag-Cu合金300 K时的不同组分双体分布函数(a)总分双体分布函数; (b)总双体分布函数第一峰放大图

Fig.2 Two-body distribution functions for different components of Ag-Cu alloy at 300 K (a) total two-body distribution function; (b) first peak amplification of total two-body distribution function

图3 Ag-Cu合金基本H-A键型变化(a)温度；(b)Cu组分

Fig.3 Basic H-A bond type of Ag-Cu alloy with (a) temperature and (b) Cu composition

表1 Ag-Cu合金不同组分下基本团簇的数目

Table 1 Number of basic clusters in different components of Ag-Cu alloy

Cluster index	Ag₇₀Cu₃₀	Ag₆₀Cu₄₀	Ag₅₀Cu₅₀	Ag₄₀Cu₆₀	Ag₃₀Cu₇₀
(12 12/1551)	2 630	2 824	2 811	2 419	2 065
(12 8/1551 2/1541 2/1431)	617	728	732	622	582
(12 2/1441 8/1551 2/1661)	688	688	633	674	653
(13 1/1441 10/1551 2/1661)	1 916	1 966	2 051	2 052	2 026
(13 3/1441 6/1551 4/1661)	1 189	1 070	999	1 213	1 292
(14 2/1441 8/1551 4/1661)	1 620	1 519	1 356	1 479	1 487
(14 1/1441 10/1551 3/1661)	940	949	919	814	749
(14 3/1441 6/1551 5/1661)	843	661	593	668	846
(15 1/1441 10/1551 4/1661)	660	680	744	630	536
(15 2/1441 8/1551 5/1661)	809	748	681	669	642

图4 Ag-Cu合金不同组分下基本团簇数量

Fig.4 Number of basic clusters in different components of Ag-Cu alloy

图5 扩展团簇数量(a)温度；(b)组分

Fig.5 Number of extended clusters varies with (a) temperature and (b) Cu composition

图6 正则二十面体(12 12/1551)团簇遗传示意图(a)完全遗传；(b)碎片遗传；(c)核遗传；(d)碎片遗传

Fig.6 Heredity diagram of the regular icosahedral cluster (12 12/1551) (a) perfect heredity; (b) and (d) segmental heredity; (c)core heredity

图7 不同组分下正则二十面体(12 12/1551)团簇遗传分数随温度变化

Fig.7 Variations of heredity fraction of regular icosahedral (12 12/1551) with temperature under different components

图8 典型正则二十面体1010 K到300 K的遗传与演化示意图

Fig.8 The heredity and evolution diagram of typical regular icosahedral from 1 010 K to 300 K

图9 正则二十面体(12 12/1551)团簇遗传分数与组分之间的关系

Fig.9 Relationship between heredity fraction and components of regular icosahedral (12 12/1551)

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