Ab intio study of inhibitors influence on growth of WC crystallites in WC/Co hard alloys

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• 作者：Victor G. Zavodinsky ; ^{vzavod@mail.ru}  ; [Author Vitae]
• 关键词：First principles simulation ; Cobalt ; Tungsten carbide ; Growth of WC crystallites ; Inhibitors
• 刊名：International Journal of Refractory Metals and Hard Materials
• 出版年：2012
• 出版时间：March 2012
• 年：2012
• 卷：31
• 期：Complete
• 页码：263-265
• 全文大小：260 K

文摘

The density functional theory and pseudopotential method are used to study the energy barrier for migration of W and C atoms from one carbide grain to another through the cobalt binder. Calculations show that the pair WC migration is more preferable energetically than the separate migration of W and C atoms. Addition of metals (V, Cr, Ti) which segregate at the WC-Co interface, increases the energy barrier for the WC migration decreasing the WC flow responsible for growth of carbide grains. Vanadium was considered the most effective inhibitor of all atoms studied, titanium has proved as the worst one.