589 research outputs found
A Doubly Nudged Elastic Band Method for Finding Transition States
A modification of the nudged elastic band (NEB) method is presented that
enables stable optimisations to be run using both the limited-memory
quasi-Newton (L-BFGS) and slow-response quenched velocity Verlet (SQVV)
minimisers. The performance of this new `doubly nudged' DNEB method is analysed
in conjunction with both minimisers and compared with previous NEB
formulations. We find that the fastest DNEB approach (DNEB/L-BFGS) can be
quicker by up to two orders of magnitude. Applications to permutational
rearrangements of the seven-atom Lennard-Jones cluster (LJ7) and highly
cooperative rearrangements of LJ38 and LJ75 are presented. We also outline an
updated algorithm for constructing complicated multi-step pathways using
successive DNEB runs.Comment: 13 pages, 8 figures, 2 table
Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure
We extend the solid-state nudged elastic band method to handle a
non-conserved order parameter - in particular, magnetization, that couples to
volume and leads to many observed effects in magnetic systems. We apply this
formalism to the well-studied magneto-volume collapse during the
pressure-induced transformation in iron - from ferromagnetic body-centered
cubic (bcc) austenite to hexagonal close-packed (hcp) martensite. We find a
bcc-hcp equilibrium coexistence pressure of 8.4 GPa, with the transition-state
enthalpy of 156 meV/Fe at this pressure. A discontinuity in magnetization and
coherent stress occurs at the transition state, which has a form of a cusp on
the potential-energy surface (yet all the atomic and cell degrees of freedom
are continuous); the calculated pressure jump of 25 GPa is related to the
observed 25 GPa spread in measured coexistence pressures arising from
martensitic and coherency stresses in samples. Our results agree with
experiments, but necessarily differ from those arising from drag and restricted
parametrization methods having improperly constrained or uncontrolled degrees
of freedom.Comment: 7 pages, 7 figure
Nudged-elastic band method with two climbing images: finding transition states in complex energy landscapes
The nudged-elastic band (NEB) method is modified with concomitant two
climbing images (C2-NEB) to find a transition state (TS) in complex energy
landscapes, such as those with serpentine minimal energy path (MEP). If a
single climbing image (C1-NEB) successfully finds the TS, C2-NEB finds it with
higher stability and accuracy. However, C2-NEB is suitable for more complex
cases, where C1-NEB misses the TS because the MEP and NEB directions near the
saddle point are different. Generally, C2-NEB not only finds the TS but
guarantees that the climbing images approach it from the opposite sides along
the MEP, and it estimates accuracy from the three images: the highest-energy
one and its climbing neighbors. C2-NEB is suitable for fixed-cell NEB and the
generalized solid-state NEB (SS-NEB).Comment: 3 pages, 4 figure
Thermal stability and topological protection of skyrmions in nanotracks
Magnetic skyrmions are hailed as a potential technology for data storage and
other data processing devices. However, their stability against thermal
fluctuations is an open question that must be answered before skyrmion-based
devices can be designed. In this work, we study paths in the energy landscape
via which the transition between the skyrmion and the uniform state can occur
in interfacial Dzyaloshinskii-Moriya finite-sized systems. We find three
mechanisms the system can take in the process of skyrmion nucleation or
destruction and identify that the transition facilitated by the boundary has a
significantly lower energy barrier than the other energy paths. This clearly
demonstrates the lack of the skyrmion topological protection in finite-sized
magnetic systems. Overall, the energy barriers of the system under
investigation are too small for storage applications at room temperature, but
research into device materials, geometry and design may be able to address
this
Reaction paths of alane dissociation on the Si(001) surface
Building on our earlier study, we examine the kinetic barriers to
decomposition of alane, AlH, on the Si(001) surface, using the nudged
elastic band (NEB) approach within DFT. We find that the initial decomposition
to AlH with two H atoms on the surface proceeds without a significant barrier.
There are several pathways available to lose the final hydrogen, though these
present barriers of up to 1 eV. Incorporation is more challenging, with the
initial structures less stable in several cases than the starting structures,
just as was found for phosphorus. We identify a stable route for Al
incorporation following selective surface hydrogen desorption (e.g. by STM
tip). The overall process parallels PH, and indicates that atomically
precise acceptor doping should be possible.Comment: 19 pages, 8 figures, submitted to J. Physics.: Condens. Matte
Global transition path search for dislocation formation in Ge on Si(001)
Global optimization of transition paths in complex atomic scale systems is
addressed in the context of misfit dislocation formation in a strained Ge film
on Si(001). Such paths contain multiple intermediate minima connected by
minimum energy paths on the energy surface emerging from the atomic
interactions in the system. The challenge is to find which intermediate states
to include and to construct a path going through these intermediates in such a
way that the overall activation energy for the transition is minimal. In the
numerical approach presented here, intermediate minima are constructed by
heredity transformations of known minimum energy structures and by identifying
local minima in minimum energy paths calculated using a modified version of the
nudged elastic band method. Several mechanisms for the formation of a 90{\deg}
misfit dislocation at the Ge-Si interface are identified when this method is
used to construct transition paths connecting a homogeneously strained Ge film
and a film containing a misfit dislocation. One of these mechanisms which has
not been reported in the literature is detailed. The activation energy for this
path is calculated to be 26% smaller than the activation energy for half loop
formation of a full, isolated 60{\deg} dislocation. An extension of the common
neighbor analysis method involving characterization of the geometrical
arrangement of second nearest neighbors is used to identify and visualize the
dislocations and stacking faults
- …