| Related citation: | Jingfeng Zhao,Xiangxu Xie,Feng Chen,Kailong Di,Xuefeng Zhou.Structural Properties and Energy Analysis of ZrxCu90-xAl10Ternary Metallic Glasses[J].Journal of Harbin Institute Of Technology(New Series),2023,30(1):85-92.DOI:10.11916/j.issn.1005-9113.2020079. |
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| Author Name | Affiliation | | Jingfeng Zhao | School of Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu, China | | Xiangxu Xie | School of Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu, China | | Feng Chen | School of Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu, China | | Kailong Di | School of Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu, China | | Xuefeng Zhou | School of Materials Engineering, Changshu Institute of Technology, Changshu 215500, Jiangsu, China |
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| Abstract: |
| Classical molecular dynamics (MD) were conducted to study the structure and energy distribution of ZrxCu90-xAl10 (x=20, 30, 40, 50, 60, 70) ternary alloys. When the Zr composition is 30%, the glass transition temperature reaches the maximum value and the Zr30Cu60Al10 owns high glass forming ability (GFA). Analysis of the short-range structure shows that there are more low-energy Zr-centered polyhedron with high coordination number (CN) and Cu and Al-centered coordination polyhedron with CN=12 in Zr30Cu60Al10 alloy. As the medium-range structure is concerned, Zr30Cu60Al10 alloy has the largest number of coordination polyhedron connection sharing three atoms and connection in this way presenting the lowest energy. These low-energy and stable short and medium-range structures contribute to the high GFA of Zr30Cu60Al10. |
| Key words: molecular dynamics simulations GFA short-range structure medium-range structure |
| DOI：10.11916/j.issn.1005-9113.2020079 |
| Clc Number:TG1 |
| Fund: |
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| Descriptions in Chinese: |
| ZrxCu90-xAl10三元非晶合金的结构及能量研究 赵静锋，谢祥续，陈锋，狄凯龙，周雪峰 （常熟理工学院 材料工程学院，江苏 常熟 215500） 摘要：采用经典分子动力学模拟方法研究了Zr xCu 90-xAl 10三元合金( x=20,30,40,50,60,70)的结构和能量分布。当Zr成分为30%时，玻璃化转变温度达到最大值， Zr 30Cu 60Al 10合金具有较高的玻璃形成能力。通过分析短程序结构发现， Zr 30Cu 60Al 10合金中存在较多的低能量的以Zr原子为中心高配位多面体和以Cu和Al原子为中心的十二配位多面体。就中程序结构而言， Zr 30Cu 60Al 10合金具有最多的共享3个原子的配位多面体连接结构，这种结构的能量最低。这些低能量和稳定的中短程序结构是 Zr 30Cu 60Al 10合金具有高玻璃形成能力的主要原因。 关键词：经典分子动力学模拟；玻璃形成能力；短程序结构；中程序结构 |
