Related papers: Cascade morphology transition in bcc metals
A detailed understanding of the material response to rapid compression is challenging and demanding. For instance, the element gold under dynamic compression exhibits complex phase transformations where there exist some large discrepancies…
The morphology of defects formed in collision cascades is an essential aspect of the subsequent evolution of the microstructure. The morphological composition of a defect decides its stability, interaction, and migration properties. We…
Disordering of solids typically leads to amorphization, but polymorph transitions, facilitated by favorable atomic rearrangements, may temporarily help to maintain long-range periodicity in the solid state. In far-from-equilibrium…
Material properties controlled by evolving defect structures, such as mechanical response, often involve processes spanning many length and time scales which cannot be modeled using a single approach. We present a variety of new results…
We report simulations on the homogeneous liquid-fcc nucleation of charged colloids for both low and high contact energy values. As a precursor for crystal formation, we observe increased local order at the position where the crystal will…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
In this paper, we have studied the energy spectra and B(E2) transition probabilities of 124-130Ba isotopes in the shape phase transition region between the spherical and gamma unstable deformed shapes. We have used a transitional…
Nucleation processes, through which a new structure progressively forms within a pre-existing homogeneous phase, are fundamental in materials science, but are also typically non-trivial to elucidate. Cases in which to nucleate are defects…
Turbulence is characterized by the non-linear cascades of energy and other inviscid invariants across a huge range of scales, from where they are injected to where they are dissipated. Recently, new experimental, numerical and theoretical…
Due to a large discrepancy between theory and experiment, the electronic character of crystalline boron carbide B$_{13}$C$_{2}$ has been a controversial topic in the field of icosahedral boron-rich solids. We demonstrate that this…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
Intercalation and stacking order modulation are two active ways in manipulating the interlayer interaction of transition metal dichalcogenides (TMDCs), which lead to a variety of emergent phases and allow for engineering material…
Ab initio linear-response calculations are reported of the phonon spectra and the electron-phonon interaction for several transition metal carbides and nitrides in a NaCl-type structure. For NbC, the kinetic, optical, and superconducting…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…
We investigate the cascade decay mechanism for ultrafast intersystem crossing mediated by the spin-orbit coupling in transition-metal complexes. A quantum-mechanical description of the cascading process that occurs after photoexcitation is…
We predict a quantum phase transition in fcc Ca under hydrostatic pressure. Using density functional theory, we find at pressures below 80 kbar, the topology of the electron charge density is characterized by nearest neighbor atoms…
For a given crystal structure, say body-centred-cubic, the many-body Hamiltonian in which nuclear and electron motions are to be treated from the outset on the same footing, has parameters, for the elements, which can be classified as (i)…
Mixed-order phase transitions display a discontinuity in the order parameter like first-order transitions yet feature critical behavior like second-order transitions. Such transitions have been predicted for a broad range of equilibrium and…
In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of…