18 research outputs found
Instability of the rhodium magnetic moment as origin of the metamagnetic phase transition in alpha-FeRh
Based on ab initio total energy calculations we show that two magnetic states
of rhodium atoms together with competing ferromagnetic and antiferromagnetic
exchange interactions are responsible for a temperature induced metamagnetic
phase transition, which experimentally is observed for stoichiometric
alpha-FeRh. A first-principle spin-based model allows to reproduce this
first-order metamagnetic transition by means of Monte Carlo simulations.
Further inclusion of spacial variation of exchange parameters leads to a
realistic description of the experimental magneto-volume effects in alpha-FeRh.Comment: 10 pages, 13 figures, accepted for publication in Phys. Rev.
Modulations in martensitic Heusler alloys originate from nanotwin ordering
Heusler alloys exhibiting magnetic and martensitic transitions enable applications like magnetocaloric refrigeration and actuation based on the magnetic shape memory effect. Their outstanding functional properties depend on low hysteresis losses and low actuation fields. These are only achieved if the atomic positions deviate from a tetragonal lattice by periodic displacements. The origin of the so-called modulated structures is the subject of much controversy: They are either explained by phonon softening or adaptive nanotwinning. Here we used large-scale density functional theory calculations on the Ni2MnGa prototype system to demonstrate interaction energy between twin boundaries. Minimizing the interaction energy resulted in the experimentally observed ordered modulations at the atomic scale, it explained that a/b twin boundaries are stacking faults at the mesoscale, and contributed to the macroscopic hysteresis losses. Furthermore, we found that phonon softening paves the transformation path towards the nanotwinned martensite state. This unified both opposing concepts to explain modulated martensite
Beyond Kinetic Relations
We introduce the concept of kinetic equations representing a natural
extension of the more conventional notion of a kinetic relation. Algebraic
kinetic relations, widely used to model dynamics of dislocations, cracks and
phase boundaries, link the instantaneous value of the velocity of a defect with
an instantaneous value of the driving force. The new approach generalizes
kinetic relations by implying a relation between the velocity and the driving
force which is nonlocal in time. To make this relations explicit one needs to
integrate the system of kinetic equations. We illustrate the difference between
kinetic relation and kinetic equations by working out in full detail a
prototypical model of an overdamped defect in a one-dimensional discrete
lattice. We show that the minimal nonlocal kinetic description containing now
an internal time scale is furnished by a system of two ordinary differential
equations coupling the spatial location of defect with another internal
parameter that describes configuration of the core region.Comment: Revised version, 33 pages, 9 figure