Theoretical calculations on the adhesion, stability, electronic structure, and bonding of Fe/WC interface

Effect of tungsten addition on the toughness and hardness of Fe2B in wear-resistant Fe–B–C cast alloy

“…Generally, the higher the toughness of the material is, the lower the hardness is [25]. However, the toughness and hardness of Fe 2 B present abnormal variation trends with different W additions in this study.…”

“…In addition, due to the less W atoms enrichment on the growth frontier of Fe 2 B during solidification that cause the pimping block action against the growth of the Fe 2 B[24], the morphology of the Fe 2 B has little change. Furthermore, less W enrichment indicates that the W may easily enter the crystal lattice of Fe 2 B[25].Fig. 3shows that, the light block phases as labeled inFig.…”

Interfacial properties and electron structure of Al/B4C interface: A first-principles study

“…It is noted that the relaxed top-site structure is similar to the hollow-site structure. Apparently, the initial top-site geometry transformed into a new hollow-site-like geometry during the optimization, and similar transformation was also found in other interfacial system such as Fe/WC interface [55]. In fact, the ionic optimization steps of top-site geometry are much more than that of the other two because it has to overcome many potential barriers before reaching the equilibrium structure.…”

First-principles calculation of W/WC interface: Atomic structure, stability and electronic properties

“…tungsten, has been performed at the atomic scale. Because ␣-WC(0 0 0 1) surface had been proved the most stable surface in all low-index surface of ␣-WC in previous theoretical investigation [7,8,10,11], and the (1 1 0) plane for a body-center cubic structure is usually a stable low-index plane [7,12]. This paper presents a systematic study on the energetic and electronic structure of the ␣-W(1 1 0)/␣-WC(0 0 0 1) interface by using firstprinciples calculation with density functional theory (DFT).…”

“…To date, analytical models for predicting W ad concerning WC/metal films have been mostly restricted to WC/Fe [7], WC/Co [8,9] and WC/Al [10]. To the best of our knowledge, no theoretical study on the adhesion between WC and its parent metal, i.e.…”