Defects from phonons: Atomic transport by concerted motion in simple crystalline metals

@article{Fransson2020DefectsFP,
  title={Defects from phonons: Atomic transport by concerted motion in simple crystalline metals},
  author={Erik Fransson and Paul Erhart},
  journal={Acta Materialia},
  year={2020}
}

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References

SHOWING 1-10 OF 82 REFERENCES

Free energy calculation of mechanically unstable but dynamically stabilized bcc titanium

The phase diagram of numerous materials of technological importance features high-symmetry high-temperature phases that exhibit phonon instabilities. Leading examples include shape-memory alloys, as

Thermal mobility of interstitial defects in irradiated materials

Thermally activated mobility of clusters of interstitial atoms is an important factor driving microstructural evolution of materials under irradiation. Molecular dynamics simulations show that the

Mechanisms and kinetics of the migration of grain boundaries containing extended defects

A full understanding of the basic processes of grain boundary migration is a fundamental prerequisite for predictive models of microstructural evolution in polycrystalline materials in processing and

Multiscale modeling of crowdion and vacancy defects in body-centered-cubic transition metals

We investigate the structure and mobility of single self-interstitial atom and vacancy defects in body-centered-cubic transition metals forming groups 5B (vanadium, niobium, and tantalum) and 6B

String-like cooperative motion in homogeneous melting.

TLDR
Molecular dynamics simulation is utilized to determine whether string-like collective atomic motion is found in recent studies of glass-forming liquids and other condensed, strongly interacting, particle systems, and to provide a novel view of "homogeneous" melting.

Self-interstitial atom defects in bcc transition metals: Group-specific trends

We present an investigation of systematic trends for the self-interstitial atom (SIA) defect behavior in body-centered cubic (bcc) transition metals using density-functional calculations. In all the

Superioniclike Diffusion in an Elemental Crystal: bcc Titanium.

TLDR
It is suggested that concerted migration is the atomistic manifestation of vanishingly small ω-mode phonon frequencies previously detected via neutron scattering and the mechanism underlying anomalously large and markedly non-Arrhenius self-diffusivities characteristic of bcc Ti.

On normal and anomalous self-diffusion in body-centred cubic metals: a computer simulation study

A computer simulation study of the lattice dynamics and vacancy migration of BCC Fe and in BCC Zr is presented. The results obtained are in good agreement with experiments. Special attention is paid

Universal link between the boson peak and transverse phonons in glass.

TLDR
This work discovered evidence suggestive of the equality of the boson peak frequency to the Ioffe-Regel limit for 'transverse' phonons, above which transverse phonons no longer propagate, and suggested a possible link between slow structural relaxation and fast bosonpeak dynamics in glass-forming systems.

Development of an interatomic potential for the simulation of phase transformations in zirconium

In recent years, some 30 studies have been published on the molecular dynamics (MD) of zirconium, primarily of its twinning deformation and response to radiation damage. Its low thermal neutron
...