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ZrSiO4 and HfSiO4 are of considerable interest because of their low thermal expansions, thermal conductivities, and the optical properties of HfSiO4. In addition, silicate phases of both are studied as model radioactive ...
Elemental vacancy diffusion for fcc and hcp structures - spreadsheets for plots
See entry at http://hdl.handle.net/11256/76 for Angsten T et al (2014) Elemental vacancy diffusion database from high-throughput first-principles calculations for fcc and hcp structures. New J. Phys. 16 015018 http: ...
Ti-O-M interaction between oxygen and metal (M) substitution in titanium for oxygen diffusion change
We calculate first-principles interaction energies between substitutional solutes and oxygen interstitials in α-titanium and predict the effect of solutes on oxygen diffusion from those interactions. Interaction between ...
TiO2: On the possibility of ferromagnetism
To see if ferromagnetism can occur in C-doped anatase TiO2, we performed first-principles calculations for a number of C-doped structures in which C atoms substitute O atoms. Our study shows that each C has spin-polarized ...
Au - HCP - Migration energy
Migration energy for HCP gold, self-diffusion.
Electronic structures of long periodic stacking order structures in Mg: A first-principles study
Long period stacking order (LPSO) structures, such as 6H, 10H, 14H, 18R and 24R, play significant roles in enhancing the mechanical properties of Mg alloys and have been largely investigated separately. In the present ...
SiC-AlN, SiC-GaN and SiC-InN: wurtzite-structure quasibinary systems
The cluster-expansion method was used to perform first principles phase diagram calculations for the wurtzite-structure quasibinary systems (SiC)1-X(AlN)X, (SiC)1-X (GaN)X and (SiC)1-X(InN)X; and to model variations of ...
PbTiO3: Dipole moment of a Pb-O vacancy pair
The polarization of a nearest-neighbor (nn) Pb-O vacancy pair [(VPb-VO)nn] in PbTiO3 is calculated, using the modern theory of polarization, implemented in the density-functional-theory ultrasoft pseudopotential formalism. ...