The first-principles design of ductile refractory alloys

被引：30

作者：

Gao, Michael C. ^{[1
,4
]}

Dogan, Oemer N. ^{[1
]}

King, Paul ^{[1
]}

Rollett, Anthony D. ^{[2
]}

Widom, Michael ^{[3
]}

机构：

[1] Natl Energy Technol Lab, Albany, OR 97321 USA

[2] Carnegie Mellon Univ, Dept Mat Sci & Engn, Pittsburgh, PA 15213 USA

[3] Carnegie Mellon Univ, Dept Phys, Pittsburgh, PA 15213 USA

[4] Parsons, Pittsburgh, PA 15213 USA

来源：

JOM | 2008年 / 60卷 / 07期

关键词：

D O I：

10.1007/s11837-008-0092-1

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The purpose of this work is to predict elastic and thermodynamic properties of chromium-based alloys based on first-principles calculations and to demonstrate an appropriate computational approach to develop new materials for high-temperature applications in energy systems. In this study, Poisson ratio is used as a screening parameter to identify ductilizing additives to the refractory alloys. The results predict that elements such as Ti, V Zr Nb, Hf and Ta show potential as ductilizers in Cr while Al, Ge, and Ga are predicted to decrease the ductility of Cr. Experimental evidence, where available, validates these predictions.

引用

页码：61 / 65

页数：5

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