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Relativistic effects on the structural phase stability of molybdenum

✍ Scribed by J. C. Boettger

Publisher
John Wiley and Sons
Year
1998
Tongue
English
Weight
243 KB
Volume
70
Category
Article
ISSN
0020-7608

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✦ Synopsis

The body-centered cubic᎐face-centered cubic bcc᎐fcc structural phase Ž . stability of molybdenum Mo is studied as a function of volume with both nonrelativistic and scalar-relativistic linear combinations of Gaussian-type orbitals᎐fitting functions Ž . LCGTO᎐FF calculations. It is demonstrated that relativity has a significant, albeit small effect, on the bcc᎐fcc structural energy difference, which increases with pressure. The scalar-relativistic structural energy difference curve is shown to be in excellent agreement with an earlier scalar-relativistic calculation using the full-potential linear muffin-tin Ž . orbital FP᎐LMTO method, clearly demonstrating the ability of the scalar-relativistic LCGTO᎐FF method to resolve an extremely subtle relativistic effect. It is argued that relativity will tend to delay pressure-induced structural phase transitions that are triggered by electron band reordering.

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