Theoretical and experimental study of relaxations in Al3Ti and Al3Zr ordered phases

C. Amador; J. J. Hoyt; B. C. Chakoumakos; D. De Fontaine

doi:10.1103/PhysRevLett.74.4955

Theoretical and experimental study of relaxations in Al3Ti and Al3Zr ordered phases

C. Amador, J. J. Hoyt, B. C. Chakoumakos, D. De Fontaine

Single Crystal Diffraction

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Abstract

The aim of the present investigation was to elucidate the role of structural relaxations in determining the relative stability of L12, D022, and D023 structures in Al3Ti and Al3Zr. This task was accomplished by a unique combination of total-energy electronic structure calculations and (for Al3Zr) high resolution neutron diffraction with Reitveld refinement. Calculated and measured atomic displacements are in excellent agreement. Local relaxation is found to be responsible for the stability of the D023 structure in Al3Zr, in agreement with experimental evidence.

Original language	English
Pages (from-to)	4955-4958
Number of pages	4
Journal	Physical Review Letters
Volume	74
Issue number	24
DOIs	https://doi.org/10.1103/PhysRevLett.74.4955
State	Published - 1995

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abstract = "The aim of the present investigation was to elucidate the role of structural relaxations in determining the relative stability of L12, D022, and D023 structures in Al3Ti and Al3Zr. This task was accomplished by a unique combination of total-energy electronic structure calculations and (for Al3Zr) high resolution neutron diffraction with Reitveld refinement. Calculated and measured atomic displacements are in excellent agreement. Local relaxation is found to be responsible for the stability of the D023 structure in Al3Zr, in agreement with experimental evidence.",

author = "C. Amador and Hoyt, {J. J.} and Chakoumakos, {B. C.} and {De Fontaine}, D.",

year = "1995",

doi = "10.1103/PhysRevLett.74.4955",

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journal = "Physical Review Letters",

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AU - Amador, C.

AU - Hoyt, J. J.

AU - Chakoumakos, B. C.

AU - De Fontaine, D.

PY - 1995

Y1 - 1995

N2 - The aim of the present investigation was to elucidate the role of structural relaxations in determining the relative stability of L12, D022, and D023 structures in Al3Ti and Al3Zr. This task was accomplished by a unique combination of total-energy electronic structure calculations and (for Al3Zr) high resolution neutron diffraction with Reitveld refinement. Calculated and measured atomic displacements are in excellent agreement. Local relaxation is found to be responsible for the stability of the D023 structure in Al3Zr, in agreement with experimental evidence.

AB - The aim of the present investigation was to elucidate the role of structural relaxations in determining the relative stability of L12, D022, and D023 structures in Al3Ti and Al3Zr. This task was accomplished by a unique combination of total-energy electronic structure calculations and (for Al3Zr) high resolution neutron diffraction with Reitveld refinement. Calculated and measured atomic displacements are in excellent agreement. Local relaxation is found to be responsible for the stability of the D023 structure in Al3Zr, in agreement with experimental evidence.

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U2 - 10.1103/PhysRevLett.74.4955

DO - 10.1103/PhysRevLett.74.4955

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JO - Physical Review Letters

JF - Physical Review Letters

IS - 24

ER -

Theoretical and experimental study of relaxations in Al3Ti and Al3Zr ordered phases

Abstract

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