Ab initio study of the intermetallics in Nb-Si binary system

被引：70

作者：

Papadimitriou, I. ^{[1
]}

Utton, C. ^{[1
]}

Scott, A. ^{[2
]}

Tsakiropoulos, R. ^{[1
]}

机构：

[1] Univ Sheffield, Dept Mat Sci & Engn, Sheffield S1 3JD, S Yorkshire, England

[2] Univ Leeds, Inst Mat Res, Leeds LS2 9JT, W Yorkshire, England

来源：

INTERMETALLICS | 2014年 / 54卷

基金：

英国工程与自然科学研究理事会;

关键词：

Silicides; Ab-initio calculations; Elastic properties; Phase transformation; Thermodynamic properties; ELASTIC-CONSTANTS; ALLOYS; MICROSTRUCTURE; TEMPERATURE; ADDITIONS; CRYSTALS; DYNAMICS; NB3SI; MO;

D O I：

10.1016/j.intermet.2014.05.020

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

First-principles calculations were carried out for the Nb3Si, alpha-Nb5Si3, beta Nb5Si3 and NbSi2 intermetallic compounds and their constituent elements. The enthalpies of formation were computed for all the intermetallic compounds, as well as the eutectoid transformation temperature for Nb3Si -> Nb + alpha Nb5Si3, the transition temperatures of beta Nb5Si3 to alpha Nb5Si3, and the range of stability of the NbSi2. There was good agreement between the results of the present study and the Nb-Si phase diagram. The elastic constants, bulk, shear and Young's moduli, Poisson's ratio and Debye temperature were also calculated for the intermetallic compounds and Nb and Si. The Cauchy pressures, Pugh's index and Poisson's ratio indicate that the high temperature phases (beta Nb5Si3 and Nb3Si) should be more ductile (with Nb3Si being the most ductile) than the alpha Nb5Si3 and NbSi2 (with the latter being the most brittle). (C) 2014 Elsevier Ltd. All rights reserved.

引用

页码：125 / 132

页数：8

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