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ZrSiO4-HfSiO4
(2013-05-09)
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
(2014-09-18)
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
(2013-05-28)
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
(2013-04-08)
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
(2013-05-06)
Migration energy for HCP gold, self-diffusion.
Electronic structures of long periodic stacking order structures in Mg: A first-principles study
(2014-08-08)
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
(2013-04-08)
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
(2013-04-08)
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. ...