Journal article
Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations
Journal of alloys and compounds, v 671, pp 267-275
25 Jun 2016
Featured in Collection : UN Sustainable Development Goals @ Drexel
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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Details
- Title
- Effects of alloying elements and temperature on the elastic properties of W-based alloys by first-principles calculations
- Creators
- Yong-Jie Hu - Pennsylvania State UniversityShun-Li Shang - Pennsylvania State UniversityYi Wang - Pennsylvania State UniversityKristopher A. Darling - DEVCOM Army Research LaboratoryBrady G. Butler - DEVCOM Army Research LaboratoryLaszlo J. Kecskes - DEVCOM Army Research LaboratoryZi-Kui Liu - Pennsylvania State University
- Publication Details
- Journal of alloys and compounds, v 671, pp 267-275
- Publisher
- Elsevier
- Number of pages
- 9
- Grant note
- W911NF-08-2-0084 / U.S. Army Research Laboratory; United States Department of Defense; US Army Research Laboratory (ARL) ACI-1053575 / National Science Foundation; National Science Foundation (NSF) Materials Simulation Center Institute for CyberScience
- Resource Type
- Journal article
- Language
- English
- Academic Unit
- Materials Science and Engineering
- Web of Science ID
- WOS:000371767900034
- Scopus ID
- 2-s2.0-85009101429
- Other Identifier
- 991021931902204721
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- Collaboration types
- Domestic collaboration
- Web of Science research areas
- Chemistry, Physical
- Materials Science, Multidisciplinary
- Metallurgy & Metallurgical Engineering