Paper Titles
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Criterion of Mechanical Instability in Inhomogeneous Atomic System
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Ductile-Brittle Behavior of Microcracks in 3D
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Elasticity and Stability of Fe-P Ordered Systems from First Principles
p.135
Ab-Initio Study of Mechanical Properties of Transition-Metal Aluminides: A Case Study for Al3(V,Ti)
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Locally Initiated Elastic Waves in 2D Metals
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Elasticity and Stability of Fe-P Ordered Systems from First Principles

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Abstract:

Elastic properties of Fe-P ordered system (the bulk modulus and the theoretical strength under isotropic tension) are computed by means of ab initio computational program code VASP. Different configurations and relative amounts of constituent atoms are considered in the crystal cells of known stable phases as well as of some hypothetical structures. The influence of a relative content of P in the alloy on computed properties is studied. Magnetic ordering is taken into account by means of collinear spin-polarization. The results of calculations reveal that, somewhat surprisingly, no dramatic changes of elastic moduli are to be expected up to the 67% atomic concentration of P.

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Periodical:

Materials Science Forum (Volume 482)

Pages:

135-138

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.482.135

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Online since:

April 2005

Authors:

Miroslav Černý, Jaroslav Pokluda

Keywords:

Ab Initio Calculation, Bulk Modulus, Elasticity, Fe-P Ordered Systems, Stability

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© 2005 Trans Tech Publications Ltd. All Rights Reserved

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