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Adsorption of boron and its relationship with morphologies of TiC

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摘要第一原则的计算被执行学习有TiC的形态学的硼和它的关系的吸附。尽管所有低索引的TiC水晶飞机上的硼的吸附是热地有利的，它将更容易被吸附由，这被发现终止C{111}并且{011}飞机，当时不太可能被吸附由{001}。B-B簇的形成的学习显示硼adatoms在上的分发终止C(111)并且{011}飞机将是更一致的，并且adatom的散开进一步证实上述结果。根据几何学关系和不同水晶飞机的生长率，TiC上的硼的吸附将严重阻碍生长，这被推出{111}并且{011}飞机，它能让TiC长成六角形的血小板。

DOI 6jrnvx3q45/1677139

作者 Hai-Min Ding;Xiao-Liang Fan;Xin-Chun Zhang;Ze-You Zheng

机构地区不详

出处《稀有金属：英文版》 2016年9期

关键词 TIC 吸附表面和接口第一原则的计算

分类 [金属学及工艺][金属材料]

出版日期 2016年09月19日（中国期刊网平台首次上网日期，不代表论文的发表时间）

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稀有金属：英文版

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TIC 吸附表面和接口第一原则的计算

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