First principles calculationsof elastic properties of metalsMichael
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چکیده
منابع مشابه
Study of elastic and piezoelectric properties of two-dimensional hexagonal III-V binary compounds: First-principles calculations
In this work, using plane wave method in the framework of density-functional theory, we calculated clamped-ion and relaxed-ion elasticity, stress and strain piezoelectric independent coefficients for seven stable combinations of honeycomb monolayers XY (X:B,Al,Ga,In ; Y:N,P,As,Sb). The coefficients calculations by two methods of density functional perturbation theory (DFPT) and finite differenc...
متن کاملEquation of state and elastic properties of face-centered cubic FeMg alloy at ultrahigh pressures from first-principles
We have calculated the equation of state and elastic properties of face-centered cubic Fe and Fe-rich FeMg alloy at ultrahigh pressures from first principles using the Exact Muffin-Tin Orbitals method. The results show that adding Mg into Fe influences strongly the equation of state, and cause a large degree of softening of the elastic constants, even at concentrations as small as 1-2 at. %. Mo...
متن کاملFirst Principles Calculation of Elastic Moduli of Early-Late Transition Metal Alloys
Motivated by interest in the elastic properties of high-strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first-principles methods, we calculate elastic moduli in various chemical systems containing transition metals, specifically early (Ta,W) and late (Co,Ni). Theoretically predicted alloy elastic properties are verified for Ni-Ta by comparison wi...
متن کاملTheoretical Elastic Properties of Single Walled Carbon Nanotubes
Carbon fiber nanotubes are a relatively new material with amazing physical and electrical properties. In this paper we report the results of the first-principles calculations for the elastic properties of several single-wall carbon nanotubes (SWNT) with diameters between 4 and 17 !. We show that the torsional and axial strain potential energy curves can be well described in terms of the experim...
متن کاملFirst-principles study of ground-state properties of U2Mo.
By means of first-principles calculations, we have systematically investigated the structural, elastic, vibrational, thermal and electronic properties of the ground-state phase for the intermetallic compound U2Mo. Our results reveal that the previously synthesized I4/mmm structure of U2Mo is a metastable phase and unstable, neither thermodynamically nor vibrationally at the ground state. In com...
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