88,708 research outputs found
Structural phase transformations in metallic grain boundaries
Structural transformations at interfaces are of profound fundamental interest
as complex examples of phase transitions in low-dimensional systems. Despite
decades of extensive research, no compelling evidence exists for structural
transformations in high-angle grain boundaries in elemental systems. Here we
show that the critical impediment to observations of such phase transformations
in atomistic modeling has been rooted in inadequate simulation methodology. The
proposed new methodology allows variations in atomic density inside the grain
boundary and reveals multiple grain boundary phases with different atomic
structures. Reversible first-order transformations between such phases are
observed by varying temperature or injecting point defects into the boundary
region. Due to the presence of multiple metastable phases, grain boundaries can
absorb significant amounts of point defects created inside the material by
processes such as irradiation. We propose a novel mechanism of radiation damage
healing in metals which may guide further improvements in radiation resistance
of metallic materials through grain boundary engineering.Comment: 25 pages, 11 figure
Computation of correlation-induced atomic displacements and structural transformations in paramagnetic KCuF3 and LaMnO3
We present a computational scheme for ab initio total-energy calculations of
materials with strongly interacting electrons using a plane-wave basis set. It
combines ab initio band structure and dynamical mean-field theory and is
implemented in terms of plane-wave pseudopotentials. The present approach
allows us to investigate complex materials with strongly interacting electrons
and is able to treat atomic displacements, and hence structural
transformations, caused by electronic correlations. Here it is employed to
investigate two prototypical Jahn-Teller materials, KCuF3 and LaMnO3, in their
paramagnetic phases. The computed equilibrium Jahn-Teller distortion and
antiferro-orbital order agree well with experiment, and the structural
optimization performed for paramagnetic KCuF3 yields the correct lattice
constant, equilibrium Jahn-Teller distortion and tetragonal compression of the
unit cell. Most importantly, the present approach is able to determine
correlation-induced structural transformations, equilibrium atomic positions
and lattice structure in both strongly and weakly correlated solids in their
paramagnetic phases as well as in phases with long-range magnetic order.Comment: 27 pages, 11 figure
Towards the ab initio based theory of the phase transformations in iron and steel
Despite of the appearance of numerous new materials, the iron based alloys
and steels continue to play an essential role in modern technology. The
properties of a steel are determined by its structural state (ferrite,
cementite, pearlite, bainite, martensite, and their combination) that is formed
under thermal treatment as a result of the shear lattice reconstruction "gamma"
(fcc) -> "alpha" (bcc) and carbon diffusion redistribution. We present a review
on a recent progress in the development of a quantitative theory of the phase
transformations and microstructure formation in steel that is based on an ab
initio parameterization of the Ginzburg-Landau free energy functional. The
results of computer modeling describe the regular change of transformation
scenario under cooling from ferritic (nucleation and diffusion-controlled
growth of the "alpha" phase to martensitic (the shear lattice instability
"gamma" -> "alpha"). It has been shown that the increase in short-range
magnetic order with decreasing the temperature plays a key role in the change
of transformation scenarios. Phase-field modeling in the framework of a
discussed approach demonstrates the typical transformation patterns
Dynamical mean-field approach to materials with strong electronic correlations
We review recent results on the properties of materials with correlated
electrons obtained within the LDA+DMFT approach, a combination of a
conventional band structure approach based on the local density approximation
(LDA) and the dynamical mean-field theory (DMFT). The application to four
outstanding problems in this field is discussed: (i) we compute the full
valence band structure of the charge-transfer insulator NiO by explicitly
including the p-d hybridization, (ii) we explain the origin for the
simultaneously occuring metal-insulator transition and collapse of the magnetic
moment in MnO and Fe2O3, (iii) we describe a novel GGA+DMFT scheme in terms of
plane-wave pseudopotentials which allows us to compute the orbital order and
cooperative Jahn-Teller distortion in KCuF3 and LaMnO3, and (iv) we provide a
general explanation for the appearance of kinks in the effective dispersion of
correlated electrons in systems with a pronounced three-peak spectral function
without having to resort to the coupling of electrons to bosonic excitations.
These results provide a considerable progress in the fully microscopic
investigations of correlated electron materials.Comment: 24 pages, 14 figures, final version, submitted to Eur. Phys. J. for
publication in the Special Topics volume "Cooperative Phenomena in Solids:
Metal-Insulator Transitions and Ordering of Microscopic Degrees of Freedom
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The interplay between thermodynamics and kinetics in the solid-state synthesis of layered oxides.
In the synthesis of inorganic materials, reactions often yield non-equilibrium kinetic byproducts instead of the thermodynamic equilibrium phase. Understanding the competition between thermodynamics and kinetics is a fundamental step towards the rational synthesis of target materials. Here, we use in situ synchrotron X-ray diffraction to investigate the multistage crystallization pathways of the important two-layer (P2) sodium oxides Na0.67MO2 (M = Co, Mn). We observe a series of fast non-equilibrium phase transformations through metastable three-layer O3, O3' and P3 phases before formation of the equilibrium two-layer P2 polymorph. We present a theoretical framework to rationalize the observed phase progression, demonstrating that even though P2 is the equilibrium phase, compositionally unconstrained reactions between powder precursors favour the formation of non-equilibrium three-layered intermediates. These insights can guide the choice of precursors and parameters employed in the solid-state synthesis of ceramic materials, and constitutes a step forward in unravelling the complex interplay between thermodynamics and kinetics during materials synthesis
Simple Metals at High Pressure
In this lecture we review high-pressure phase transition sequences exhibited
by simple elements, looking at the examples of the main group I, II, IV, V, and
VI elements. General trends are established by analyzing the changes in
coordination number on compression. Experimentally found phase transitions and
crystal structures are discussed with a brief description of the present
theoretical picture.Comment: 22 pages, 4 figures, lecture notes for the lecture given at the Erice
course on High-Pressure Crystallography in June 2009, Sicily, Ital
Temperature driven to phase-transformation in Ti, Zr and Hf from first principles theory combined with lattice dynamics
Lattice dynamical methods used to predict phase transformations in crystals
typically deal with harmonic phonon spectra and are therefore not applicable in
important situations where one of the competing crystal structures is unstable
in the harmonic approximation, such as the bcc structure involved in the hcp to
bcc martensitic phase transformation in Ti, Zr and Hf. Here we present an
expression for the free energy that does not suffer from such shortcomings, and
we show by self consistent {\it ab initio} lattice dynamical calculations
(SCAILD), that the critical temperature for the hcp to bcc phase transformation
in Ti, Zr and Hf, can be effectively calculated from the free energy difference
between the two phases. This opens up the possibility to study quantitatively,
from first principles theory, temperature induced phase transitions.Comment: 4 pages, 3 figure
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