68 research outputs found
Equation of state and elastic properties of face-centered-cubic FeMg alloy at ultrahigh pressures from first-principles
We have calculated the equation of state and elastic properties of
face-centered cubic Fe and Fe-rich FeMg alloy at ultrahigh pressures from first
principles using the Exact Muffin-Tin Orbitals method. The results show that
adding Mg into Fe influences strongly the equation of state, and cause a large
degree of softening of the elastic constants, even at concentrations as small
as 1-2 at. %. Moreover, the elastic anisotropy increases, and the effect is
higher at higher pressures.Comment: 6 figure
Elastic isotropy of hcp-Fe under Earth core conditions
Our first-principles calculations show that both the compressional and shear
waves of hcp-Fe become elastically isotropic under the high temperatures of
Earth inner core conditions, with the variation in sound velocities along
different angles from the c axis within 1%. We computed the thermoelasticity at
high pressures and temperatures from quasiharmonic linear response
linear-muffin-tin-orbital calculations in the generalized-gradient
approximation. The calculated anisotropic shape and magnitude in hcp-Fe at
ambient temperature agree well with previous first-principles predictions, and
the anisotropic effects show strong temperature dependences. This implies that
other mechanisms, rather than the preferential alignment of the hcp-Fe crystal
along the Earth rotation axis, account for the seismic P-wave travel time
anomalies. Either the inner core is not hcp iron, and/or the seismologically
observed anisotropy is caused by inhomogeneity, i.e. multiple phases.Comment: 16 pages, 3 figure
First Principles Study on the Electronic Properties of Zn64Sb64−xTex Solid Solution (x = 0, 2, 3, 4)
The electronic properties of Te doped-ZnSb systems are investigated by first-principles calculations. We focus on the Zn64Sb64−xTex systems (x = 0, 2, 3, 4), which respond to the 0, 1.56at%, 2.34at% and 3.12at% of Te doping concentration. We confirm that the amount of Te doping will change the conductivity type of ZnSb. In the cases of x = 2 and 3, we find that the Te element in ZnSb introduces some bands originating from Te s and p orbits and a donor energy level in the bottom of the conduction band, which induce the n-type conductivity of ZnSb. From these findings for the electronic structure and the conductivity mechanism, we predict that Te doping amounts such as 1.56at% and 2.34at% can be considered as suitable candidates for use as donor dopant
High-Pressure—High-Temperature Polymorphism in Ta: Resolving an Ongoing Experimental Controversy
High-pressure structural behavior of large-void CoSn-type intermetallics: Experiments and first-principles calculations
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