In this paper, the basic electronic structures and elastic properties of Ni3Al doping with alloying elements (Re, Cr, and Mo) under different pressures have been investigated using first-principles calculations based on density functional theory. It is shown that both alloying elements and external applied pressure contribute positively to the elastic properties of Ni3Al, and the configurations of the compounds remain almost unchanged. The calculated elastic constants and moduli increase linearly with the pressure increasing from 0 and 40 GPa. Among the alloying elements studied in the present work, Re exhibits the most significant effect compared with the other elements, showing its practical importance. Especially, if both alloying elemen...
Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the...
We have employed the density functional theory plane-wave pseudopotential method with local density ...
The purpose of this diploma project has been to investigate the elastic properties of hexagonal clos...
In this paper, the basic electronic structures and elastic properties of Ni3Al doping with alloying ...
First principles density functional theory calculations were performed on pure and doped Ni3Al. The ...
Ni3Al-based superalloys have excellent mechanical properties which have been widely used in civilian...
The effect of substitutional alloying of Re on elastic properties of B2 NiAl has been studied using ...
The first principles calculations were performed to study the sit preferences and effects on elastic...
The structural parameters and the elastic stiffness coeffcients of Ni3Al and TiAl under a pressure P...
The alloying effects of W, Cr and Re in the [100] (010) edge dislocation cores (EDC) of Ni-based sin...
Using the exact muffin-tin orbitals method in conjunction with the coherent potential approximation,...
Advanced mechanical properties of Ni-based superalloys strongly depend on the site preferences of al...
The antiphase boundary energies of {111} and {010} planes in L1 2 intermetallics (Ni 3 ...
The structural, electronic, elastic, mechanical and thermal properties of transition metal aluminide...
Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the...
Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the...
We have employed the density functional theory plane-wave pseudopotential method with local density ...
The purpose of this diploma project has been to investigate the elastic properties of hexagonal clos...
In this paper, the basic electronic structures and elastic properties of Ni3Al doping with alloying ...
First principles density functional theory calculations were performed on pure and doped Ni3Al. The ...
Ni3Al-based superalloys have excellent mechanical properties which have been widely used in civilian...
The effect of substitutional alloying of Re on elastic properties of B2 NiAl has been studied using ...
The first principles calculations were performed to study the sit preferences and effects on elastic...
The structural parameters and the elastic stiffness coeffcients of Ni3Al and TiAl under a pressure P...
The alloying effects of W, Cr and Re in the [100] (010) edge dislocation cores (EDC) of Ni-based sin...
Using the exact muffin-tin orbitals method in conjunction with the coherent potential approximation,...
Advanced mechanical properties of Ni-based superalloys strongly depend on the site preferences of al...
The antiphase boundary energies of {111} and {010} planes in L1 2 intermetallics (Ni 3 ...
The structural, electronic, elastic, mechanical and thermal properties of transition metal aluminide...
Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the...
Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the...
We have employed the density functional theory plane-wave pseudopotential method with local density ...
The purpose of this diploma project has been to investigate the elastic properties of hexagonal clos...