Role of generated free radicals in synthesis of amorphous hydrogenated boron carbide from orthocarborane using argon bombardment: a ReaxFF molecular dynamics study
Role of generated free radicals in synthesis of amorphous hydrogenated boron carbide from orthocarborane using argon bombardment: a ReaxFF molecular dynamics study
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DOI：
10.1088/2053-1591/ab7b2c
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发表时间：
2020-03
影响因子：
2.3
通讯作者：
Nirmal Baishnab;Rajan Khadka;M. Paquette;P. Rulis;N. Oyler;Jinwoo Hwang;R. Sakidja
中科院分区：
文献类型：
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作者：
Nirmal Baishnab;Rajan Khadka;M. Paquette;P. Rulis;N. Oyler;Jinwoo Hwang;R. Sakidja
在这项研究中，我们模拟并分析了a- bxc:Hy合成过程的一个关键方面，即从邻碳硼烷前驱体中进行氩轰击。利用反应分子动力学模拟，我们确定并评估了自由基的形成作为离子轰击的结果。我们发现离子动能的增加会释放出更多的氢。因此，可以通过改变离子能量来调节产物中的氢含量。总的来说，我们的方法可以更好地理解Ar轰击的机制和自由基对正碳烷网络形成的作用。
In this study, we modeled and analyzed a critical aspect of the synthesis process for a-BxC:Hy i.e. the argon bombardment from the ortho-carborane precursor. Utilizing the reactive molecular dynamics simulations, we identified and evaluated the formation of free radicals as a result of ion bombardment. We found that increasing kinetic energy of ions releases an increasing amount of hydrogen. Thus, hydrogen content in the product can be tuned by varying the ion energy. Overall, our approach allows for a better understanding of the mechanism of Ar bombardment and the role of radical species toward the formation of ortho-carborane network.