Atomistic modelling of the γ-TiAl/α2-Ti3Al interfacial properties affected by solutes
作者： O. Ouadah , G. Merad , H. Si Abdelkader
DOI: 10.1016/J.MATCHEMPHYS.2020.123434
关键词: Surface energy 、 Phase (matter) 、 Layer (electronics) 、 Chemical engineering 、 Materials science 、 Cleavage (crystal) 、 Work (thermodynamics) 、 Coating 、 Interface layer 、 General Materials Science 、 Condensed matter physics
摘要: Abstract Interfacial properties of γ-TiAl/α2-Ti3Al binary-phase are very important to further understand and design new coating material based on TiAl alloys. In this work, a first-principles methodology has been used analyze the impact dilute solutes, including Cr, Nb, Cu, Zn, Si, Mo, Re that segregated at interface. It predicted Ti is preferential site for alloying these elements interface layer γ-TiAl α2-Ti3Al. Nb Mo increase slightly energy leading decrease stability While Zn Si stabilize phase interfaces. On other hand, atoms have an opposite trend could when partitioned destabilize in α2-Ti3Al layer. The order cleavage from low high
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