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 ...

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: ...

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 ...

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 ...

Migration energy for HCP gold, self-diffusion.

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 ...

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 ...

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. ...