Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations.

The influence of various transition alloying elements (X's) on the elastic properties of W-based alloys has been studied via first-principles calculations on the basis of density functional theory. Here, nineteen transition metal alloying elements (X) are considered: Ti, V, Cr, Fe, Co, Ni, Y, Zr, Nb, Mo, Ru, Rh, Pd, Hf, Ta, Re, Os, Ir, and Pt. It is found that (i) the bulk modulus of the dilute W-X alloy decreases with increasing its equilibrium volume, particularly, for the alloying elements in the same period; (ii) all of the alloying elements decrease the shear modulus of BCC W; and (iii) the largest decrease of elastic properties of W is due to alloying element Y. In addition, it is shown that the changes of elastic properties of W caused by the alloying elements are traceable from the electron charge density distribution, resulting in a bonding distortion between W and the alloying atoms. Using the quasi-static approach based on the Debye model, the elastic properties of these W-X alloys at finite temperatures are predicted. Calculated properties of BCC W and the W-X alloys are in favorable agreement with available experimental measurements. [ABSTRACT FROM AUTHOR]