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Solving a problem with a single parameter: A smooth bcc to fcc phase transition for metallic lithium
Paul Jerabek, Anthony Burrows, Peter Schwerdtfeger
Density functional calculations for metallic lithium along a cuboidal bcc-to-fcc transformation path demonstrate that the bcc phase is quasi-degenerate with the fcc phase with a ve…
Instability of the Body-Centered Cubic Lattice within the Sticky Hard Sphere and Lennard-Jones Model obtained from Exact Lattice Summations
Antony Burrows, Shaun Cooper, Peter Schwerdtfeger
A smooth path of rearrangement from the body-centered cubic (bcc) to the face-centered cubic (fcc) lattice is obtained by introducing a single parameter to cuboidal lattice vectors…
The Lennard Jones Potential Revisited -- Analytical Expressions for Vibrational Effects in Cubic and Hexagonal Close-Packed Lattices
Peter Schwerdtfeger, Antony Burrows, Odile R. Smits
Analytical formulae are derived for the zero-point vibrational energy and anharmonicity corrections of the cohesive energy and the mode Grüneisen parameter within the Einstein mode…