2010/02/23 by Petros Souvatzis, Dominik Legut, Olle Eriksson +2 · 35 citations
Chemistry · Engineering · Materials Science · Physics and Astronomy · #Ab initio #Anharmonicity #Chemistry #Condensed matter physics #Crystal structure #Crystallography #Lattice (music) #Lattice vibration #Materials science #Phonon #Physics #Quantum mechanics #Shape Memory Alloy Transformations #Shape-memory alloy #Thermography and Photoacoustic Techniques #cond-mat.mtrl-sci #cond-mat.stat-mech
paper · pdf · doi:10.1103/physrevb.81.092201
published in Physical Review B 81(9) (American Physical Society) · 5pages,4figurs; Corrected typos, see Eqn (3) and reference 1
arxiv created 2010/02/23 · openalex publication_date 2010/03/05 · arxiv updated 2015/05/18 · openalex created_date 2016/06/24 · openalex updated_date 2026/08/05
Lattice dynamical methods used to predict phase transformations in crystals typically evaluate the harmonic phonon spectra and therefore do not work in frequent and important situations where the crystal structure is unstable in the harmonic approximation, such as the \ensuremathβ structure when it appears as a high-temperature phase of the shape memory alloy Ni-Ti. Here it is shown by self-consistent ab initio lattice dynamical calculations that the critical temperature for the premartensitic R-to-\ensuremathβ phase transformation in Ni-Ti can be effectively calculated with good accuracy, and that the \ensuremathβ phase is a result primarily of the stabilizing interaction between different lattice vibrations.