Browsing First Principles Phase Stability (FPPS) Files by Title
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PbTiO3: Dipole moment of a PbO vacancy pair
(20130408)The polarization of a nearestneighbor (nn) PbO vacancy pair [(VPbVO)nn] in PbTiO3 is calculated, using the modern theory of polarization, implemented in the densityfunctionaltheory ultrasoft pseudopotential formalism. ... 
SiCAlN, SiCGaN and SiCInN: wurtzitestructure quasibinary systems
(20130408)The clusterexpansion method was used to perform first principles phase diagram calculations for the wurtzitestructure quasibinary systems (SiC)1X(AlN)X, (SiC)1X (GaN)X and (SiC)1X(InN)X; and to model variations of ... 
Ta Melting Point Calculation by Smallcell Coexistence Method
(20140816)We calculate the melting temperature of Tantalum, by employing the smallsize coexistence solidliquid coexistence method. Two pseudopotentials are employed, namely Ta_v (5d^3 6s^2) and Ta_pv (5p^6 5d^3 6s^2). Results ... 
TiOM interaction between oxygen and metal (M) substitution in titanium for oxygen diffusion change
(20130528)We calculate firstprinciples interaction energies between substitutional solutes and oxygen interstitials in αtitanium and predict the effect of solutes on oxygen diffusion from those interactions. Interaction between ... 
TiX (X=Al, V, Nb, Ta, Mo, Zr, and Sn) impurity diffusion coefficients from firstprinciples calculations
Knowledge of diffusivity is fundamental to our understanding of diffusion mechanism and design of materials. Despite various elements dissolved in industrial Ti alloys to improve their performance, diffusion coefficients ... 
TiO2: On the possibility of ferromagnetism
(20130408)To see if ferromagnetism can occur in Cdoped anatase TiO2, we performed firstprinciples calculations for a number of Cdoped structures in which C atoms substitute O atoms. Our study shows that each C has spinpolarized ... 
TiO_X
(20140929)First principles based phase diagram calculations were performed for the hexagonal closest packed octahedralinterstitial solid solution system aTiOX, or aTi½ 1 XOX ([ ]¼Vacancy; 0rXr1=2), by the cluster expansion (CE) ... 
ZrOX
(20130408) 
ZrSiO4HfSiO4
(20130509)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 ...