Imperial College London
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ProfessorRobinGrimes

Faculty of Engineering, Department of Materials

BCH Steele Chair in Energy Materials
 
 
 
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Contact

 

+44 (0)20 7594 6730r.grimes

 
 
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Location

 

B303cBessemer BuildingSouth Kensington Campus

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Summary

 

Publications

Citation

BibTex format

@article{Burr:2015:10.1016/j.jallcom.2015.03.101,
author = {Burr, PA and Middleburgh, SC and Grimes, RW},
doi = {10.1016/j.jallcom.2015.03.101},
journal = {Journal of Alloys and Compounds},
pages = {111--122},
title = {Crystal structure, thermodynamics, magnetics and disorder properties of Be-Fe-Al intermetallics},
url = {http://dx.doi.org/10.1016/j.jallcom.2015.03.101},
volume = {639},
year = {2015}
}
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RIS format (EndNote, RefMan)

TY  - JOUR
AB  - The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled with phonon density of states calculations to capture temperature effects. A novel structure and composition were identified for the Be–Fe binary ε phase. In absence of Al, FeBe5 is predicted to form at equilibrium above ∼1100 K, while the ε phase is stable only below ∼1500 K, and FeBe2 is stable at all temperatures below melting. Small additions of Al are found to stabilise FeBe5 over FeBe2 and ε, while at high Al content, AlFeBe4 is predicted to form. Deviations from stoichiometric compositions are also considered and found to be important in the case of FeBe5 and ε. The propensity for disordered vs ordered structures is also important for AlFeBe4 (which exhibits complete Al–Fe disordered at all temperatures) and FeBe5 (which exhibits an order–disorder transition at ∼950 K).
AU  - Burr,PA
AU  - Middleburgh,SC
AU  - Grimes,RW
DO  - 10.1016/j.jallcom.2015.03.101
EP  - 122
PY  - 2015///
SN  - 0925-8388
SP  - 111
TI  - Crystal structure, thermodynamics, magnetics and disorder properties of Be-Fe-Al intermetallics
T2  - Journal of Alloys and Compounds
UR  - http://dx.doi.org/10.1016/j.jallcom.2015.03.101
UR  - http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000353823800019&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=1ba7043ffcc86c417c072aa74d649202
UR  - https://www.sciencedirect.com/science/article/pii/S0925838815008142
UR  - http://hdl.handle.net/10044/1/57409
VL  - 639
ER  -
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