Technische Universität Wien
MAB phases are atomically laminated materials that comprise an early transition metal (M), a group-A element (A), and boron (B). The modulated charge density distribution in which predominantly ionic–covalent bonds (M-B layers) are separated by metallic bonds (A layers) results in unprecedented combination of metallic- and ceramic-like properties, including high fracture toughness and damage tolerance, good electrical and thermal, conductivity, thermal shock resistance, low density, high elastic stiffness, high-temperature strength and heat resistance. In this contribution, we employ ab initio molecular dynamics to reveal atomistic processes underlying plasticity of selected model MAB phase systems (Ti-Al-B, Ta-Al-B, W-Al-B, and Re-Al-B) at room vs. high temperatures, motivated by the great promise these materials hold for high temperature applications in conditions characterised by high mechanical loads. We comment on common plasticity mechanisms within different MAB phase prototypes as well as trends across group 4-7 transition metals (Ti, Ta, W, Re). The simulations are also discussed in light of available experimental data.
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