☆ 4.7 Article

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

JOURNAL OF ALLOYS AND COMPOUNDS (2016)

Journal

JOURNAL OF ALLOYS AND COMPOUNDS

Volume 671, Issue -, Pages 267-275

Publisher

ELSEVIER SCIENCE SA

DOI: 10.1016/j.jallcom.2016.02.018

Keywords

First-principles calculations; Tungsten-based alloys; Elastic properties; Quasi-static approach; Electronic structure

Categories

Chemistry, Physical Materials Science, Multidisciplinary Metallurgy & Metallurgical Engineering

Funding

U.S. Army Research Laboratory [W911NF-08-2-0084]
National Science Foundation [ACI-1053575]
Materials Simulation Center
Institute for CyberScience

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Abstract

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. (C) 2016 Elsevier B.V. All rights reserved.

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Qianyun Bai, Xiaoxiao Yan, Da Liu, Kang Xiang, Xin Tu, Yanhui Guo, Renbing Wu

Summary: This study proposes a simple method to develop a non-precious transition metal-based electrocatalyst with high catalytic activity and robustness for the hydrogen evolution reaction. The as-synthesized electrode exhibits a low overpotential and high current density, indicating its potential in energy conversion.

JOURNAL OF ALLOYS AND COMPOUNDS (2024)

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