8 research outputs found
First-principles study of the Fe
MgO bilayer systems emphasizing the influence of the iron layer thickness on the geometry, the electronic structure and the magnetic properties. Our calculations ensure the unconstrained structural relaxation at scalar relativistic level for various numbers of iron layers placed on the magnesium oxide substrate. Our results show that due to the formation of the interface the electronic structure of the interface iron atoms is significantly modified involving charge transfer within the iron subsystem. In addition, we find that the magnetic anisotropy energy increases from 1.9 mJ m-2 for 3 Fe layers up to 3.0 mJ m-2 for 11 Fe layers
Calculation of solubility in titanium alloys from first-principles
We present an approach to calculate the atomic bulk solubility in binary
alloys based on the statistical-thermodynamic theory of dilute lattice gas. The
model considers all the appropriate ground states of the alloy and results in a
simple Arrhenius-type temperature dependence determined by a {\it
"low-solubility formation enthalpy"}. This quantity, directly obtainable from
first-principle calculations, is defined as the composition derivative of the
compound formation enthalpy with respect to nearby ground states. We apply the
framework and calculate the solubility of the A specie in A-Ti alloys
(A=Ag,Au,Cd,Co,Cr,Ir,W,Zn). In addition to determining unknown low-temperature
ground states for the eight alloys, we find qualitative agreements with
solubility experimental results. The presented formalism, correct in the
low-solubility limit, should be considered as an appropriate starting point for
determining if more computationally expensive formalisms are otherwise needed.Comment: 10 pages, 12 figure
First-principle solubilities of alkali and alkaline earth metals in Mg-B alloys
By devising a novel framework, we present a comprehensive theoretical study
of solubilities of alkali (Li, Na, K, Rb, Cs) and alkaline earth (Be, Ca, Sr,
Ba) metals in the he boron-rich Mg-B system. The study is based on
first-principle calculations of solutes formation energies in MgB, MgB,
MgB alloys and subsequent statistical-thermodynamical evaluation of
solubilities. The advantage of the approach consists in considering all the
known phase boundaries in the ternary phase diagram. Substitutional Na, Ca, and
Li demonstrate the largest solubilities, and Na has the highest (0.5-1 % in
MgB at K). All the considered interstitials have negligible
solubilities. The solubility of Be in MgB can not be determined because the
corresponding low-solubility formation energy is negative indicating the
existence of an unknown ternary ground state. We have performed a
high-throughput search of ground states in binary Mg-B, Mg-, and B-
systems, and we construct the ternary phase diagrams of Mg-B- alloys based
on the stable binary phases. Despite its high temperature observations, we find
that SrMg is not a low-temperature equilibrium structure. We also
determine two new possible ground states CaB and RbB, not yet
observed experimentally.Comment: 5 figure
Surface segregation in nanoparticles from first principles: The case of FePt
FePt nanoparticles are known to exhibit reduced L1_0 order with decreasing particle size. The phenomenon is addressed by investigating the thermodynamic driving forces for surface segregation using a local (inhomogeneous) cluster expansion fit to ab initio data. Subsequent Monte Carlo simulations reveal that first surface layer Pt segregation is compensated by Pt depletion in the second subsurface layer. This indicates that the core’s ordered state is not affected by surface thermodynamics as much as previously thought