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Theoretical Calculations of the Ideal Strength of Ni, NiAl and Ni3Al in Tension and Shear

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We have applied the first-principles method to Ni, NiAl and Ni3Al to calculate tensile deformation in the [100], [110] and [111] directions and shear deformation in the {111}[112] and {111}[110] slip directions. The tensile and shear stress–strain exhibit a very different anisotropy in consideration of crystallographic directions. The ideal tensile strength (ITS) σ max of Ni, NiAl and Ni3 Al in the [100] tensile directions is the largest with the values of 35.63, 35.19 and 38.05 GPa, respectively, followed by the [111] and [110] directions, illuminating that NiAl in this direction is the most difficult to occur tensile fracture and it has the best ductility with a strain of 0.60. The ideal shear strength (ISS) τ max of Ni, NiAl and Ni3Al in the {111}[110] slip directions is 5.94, 4.55 and 11.35 GPa, respectively, which is larger than that of {111}[112] slip directions except NiAl. Furthermore, the τ max of NiAl along the {111}[112] slip directions is 22.15 GPa which is the most difficult to produce cleavage fracture in considered phases and directions. Finally, the evolution of lattice parameters, energy, volume, density of states, Bader charge transfer and difference charge density are investigated to clarify the nature of the bonding and intrinsic yielding mechanism.
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Document Type: Research Article

Publication date: October 1, 2018

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  • Science of Advanced Materials (SAM) is an interdisciplinary peer-reviewed journal consolidating research activities in all aspects of advanced materials in the fields of science, engineering and medicine into a single and unique reference source. SAM provides the means for materials scientists, chemists, physicists, biologists, engineers, ceramicists, metallurgists, theoreticians and technocrats to publish original research articles as reviews with author's photo and short biography, full research articles and communications of important new scientific and technological findings, encompassing the fundamental and applied research in all latest aspects of advanced materials.
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