Four Ni-Al intermetallic compounds with the Al concentrations in range of 28 to 35 (in atomic percentage) have been fabricated by laser metal deposition (LMD) through mixing appropriate contents pure Ni powder pre-alloyed high-Al nickel aluminide powder. Ni-35Al and Ni-32Al are both composed more than 45 vol.% β-NiAl matrix phase dispersing γ′-Ni3Al, while Ni-30Al Ni-28Al consisted worm-like, n...

Grain boundaries (GBs) represent one of the most important types of defects in solids and their instability leads to catastrophic failures in materials. Grain boundaries are challenging for theoretical studies because of their distorted atomic structure. Fortunately, quantum-mechanical methods can reliably compute their properties. We calculate and analyze (tensorial) anisotropic elastic proper...

In this paper we give an account of applications of quantum-mechanical (first-principles) electronic structure calculations to the problem of theoretical tensile strength in metals and intermetallics. First, we review previous as well as ongoing research on this subject. We then describe briefly the electronic structure calculational methods and simulation of the tensile test. This approach is ...

An embedded-atom potential has been constructed for the intermetallic compound B2-NiAl by fitting to both experimental properties and ab initio data. The ab initio data have been generated in the form of energy-volume relations for a number of alternative structures of NiAl and Ni3Al, as well as for Ni and Al. The potential accurately reproduces the basic lattice properties of B2-NiAl, planar f...