30 research outputs found
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
Elasticity, Stability and Ideal Strength of -SiC in plane-wave-based ab initio calculations
On the basis of the pseudopotential plane-wave(PP-PW) method and the
local-density-functional theory(LDFT), this paper studies energetics,
stress-strain relation, stability and ideal strength of -SiC under
various loading modes, where uniform uniaxial extension and tension, biaxial
proportional extension are considered along directions [001] and [111]. The
lattice constant, elastic constants and moduli of equilibrium state are
calculated, and the results agree well with the experimental data. As the four
Si-C bonds along directions [111], [11], [11] and
[11] are not the same under the loading along [111], internal
relaxation and the corresponding internal displacements must be considered. We
find that, at the beginning of loading, the effect of internal displacement
through shuffle and glide plane diminishes the difference among the four Si-C
bonds length, but will increase the difference at the subsequent loading, which
will result in a crack nucleated on \{111\} shuffle plane and a subsequently
cleavage fracture. Thus the corresponding theoretical strength is 50.8 GPa,
which agrees well with the recent experiment value, 53.4 GPa. However, with the
loading along [001], internal relaxation is not important for tetragonal
symmetry. Elastic constants during the uniaxial tension along [001] are
calculated. Based on the stability analysis with stiffness coefficients, we
find that the spinodal and Born instabilities are triggered almost at the same
strain, which agrees with the previous molecular dynamics simulation. During
biaxial proportional extension, stress and strength vary proportionally with
the biaxial loading ratio at the same longitudinal strain.Comment: 9 pages, 10 figure
Ab initio study of thermodynamic, electronic, magnetic, structural, and elastic properties of Ni4N allotropes
We have employed parameter-free density functional theory calculations to study the thermodynamic stability and structural parameters as well as elastic and electronic properties of Ni4N in eight selected crystallographic phases. In agreement with the experimental findings, the cubic structure with Pearson symbol cP5, space group Pm3̄m (221) is found to be the most stable and it is also the only thermodynamically stable structure at T=0 K with respect to decomposition to the elemental Ni crystal and N2 gas phase. We determine structural parameters, bulk moduli, and their pressure derivatives for all eight allotropes. The thermodynamic stability and bulk modulus is shown to be anticorrelated. Comparing ferromagnetic and nonmagnetic states, we find common features between the magnetism of elemental Ni and studied ferromagnetic Ni4N structures. For the ground-state Ni4N structure and other two Ni4N cubic allotropes, we predict a complete set of single-crystalline elastic constants (in the equilibrium and under hydrostatic pressure), the Young and area moduli, as well as homogenized polycrystalline elastic moduli obtained by different homogenization methods. We demonstrate that the elastic anisotropy of the ground-state Ni4N is qualitatively opposite to that in the elemental Ni, i.e., these materials have hard and soft crystallographic directions interchanged. Moreover, one of the studied metastable cubic phases is found auxetic, i.e., exhibiting negative Poisson ratio. © 2013 American Physical Society