Review on distorted face-centered cubic phase in yttrium via genetic algorithm

We present two distorted face-centered cubic (dfcc) structures of yttrium under high pressure, which have been found by a first-principles genetic algorithm technique. The structures are a tetragonal P4 3 (dfcc-I) and a triclinic P1¯ (dfcc-II), formed by slight distortions from a trigonal R3¯m struc...

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Bibliographic Details
Published in:High pressure research 2015-01, Vol.35 (1), p.37-41
Main Authors: Ishikawa, Takahiro, Oda, Tatsuki, Suzuki, Naoshi, Shimizu, Katsuya
Format: Article
Language:English
Subjects:
Atomic structure
Chemical elements
Distortion
Enthalpy
first-principles calculation
genetic algorithm
Genetic algorithms
Geometry
Phase transformations
Phase transitions
Pressure
structure searching
Yttrium
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Summary:We present two distorted face-centered cubic (dfcc) structures of yttrium under high pressure, which have been found by a first-principles genetic algorithm technique. The structures are a tetragonal P4 3 (dfcc-I) and a triclinic P1¯ (dfcc-II), formed by slight distortions from a trigonal R3¯m structure reported as the dfcc phase earlier. The enthalpy difference between the two dfcc structures is less than 0.2 mRy/atom, and dfcc-I is marginally more stable than dfcc-II in lower pressure region. The enthalpy comparison among candidate structures indicates the structural phase transitions into dfcc-I at 41 GPa, into dfcc-II at 81 GPa, and into an orthorhombic Fddd structure at 106 GPa.
ISSN:0895-7959
1477-2299
DOI:10.1080/08957959.2014.983501