Browsing Computational File Repository by Title
Now showing items 104-123 of 150
-
RbBr–TbBr3 Thermodynamic investigation
(2013-03-29)The thermodynamic properties and phase diagram of the RbBr–TbBr3 system were analyzed by means of the CALPHAD method in this work. Thermodynamic models were defined in order to describe the Gibbs energies of the individual ... -
Sensitivity of gold nano conductors to voids, substitutions and electric field: ab initio results
(2014-09-26)Gold nanowires are good candidates for nanoelectronics devices. A previous study has shown that the beryllium terminated BeO (0001) surface may be a useful platform for supporting nano gold conductors, since it preserves ... -
Si-Sr thermodynamic reassessment
(2013-04-01)The Si–Sr binary system has been thermodynamically reassessed in the present work based on the critically reviewed experimental data available in the literature, especially newly published experimental phase diagram data ... -
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 ... -
Solution-based thermodynamic modeling of the Ni–Ta and Ni–Mo–Ta systems using first-principle calculations
Solution-based thermodynamic descriptions of the Ni–Ta and Ni–Mo–Ta systems are developed with supporting first-principles calculations and reported experimental data for parameter evaluation. For the Ni–Ta system, the ... -
Strain effects on oxygen migration in perovskites: La[Sc, Ti, V, Cr, Mn, Fe, Co, Ni, Ga]O3
(2016-06-14)Fast oxygen transport materials are necessary for a range of technologies, including efficient and cost-effective solid oxide fuel cells, gas separation membranes, oxygen sensors, chemical looping devices, and memristors. ... -
A Study in Phase Equilibria in the Cr-Mo-Ni System
A thermodynamic evaluation of the Cr-Mo-Ni system has been performed using a computerized optimization procedure . Parameters describing the Gibbs energy of the various phases have been calculated. The intermetallic phases ... -
Ta Melting Point Calculation by Small-cell Coexistence Method
(2014-08-16)We calculate the melting temperature of Tantalum, by employing the small-size coexistence solid-liquid coexistence method. Two pseudo-potentials are employed, namely Ta_v (5d^3 6s^2) and Ta_pv (5p^6 5d^3 6s^2). Results ... -
Ta-V Thermodynamic modeling of Laves phases
(2013-03-29)The Ta–V system is an interesting system exhibiting the existence of Laves phases among elements of the same group in the periodic system, and with an unusual order of stability of Laves phase structures at 0 K. Whereas ... -
Thermodynamic analysis of the Co–Cr–C system
A reassessment of the thermodynamic description of the Co–Cr–C system was performed to take into account recent experimental information on the solubility of Co in Cr-based carbides. Density Functional Theory (DFT) ... -
Thermodynamic analysis of the topologically close packed σ phase in the Co-Cr system
(2019-11)Density functional theory (DFT) calculations show that it is essential to consider the magnetic contribution to the total energy for the end-members of the σ phase. A more straightforward method to use the DFT results in ... -
Thermodynamic analysis of the W–Co–Cr system supported by ab initio calculations and verified with quaternary data
The present work aims at assessing the W–Co–Cr system with focus on including the ternary R-phase in the thermodynamic description. Enthalpies of formation at 0 K of all considered R-phase end-members are calculated using ... -
Thermodynamic assessment of Cr–Nb–C and Mn–Nb–C systems
In the present work, an attempt to provide thermodynamic descriptions for the Cr–Nb–C and Mn–Nb–C systems was made. Various descriptions for most of the binary systems had been already available, so a selection between ... -
Thermodynamic assessment of the Al-Ni system
The sub-lattice model is used to describe the thermodynamic behaviour of the ordered phases existing in the Al-Ni system. The model parameters are derived from an optimisation procedure using all available experimental ... -
Thermodynamic assessment of the Co-Mo system
Experimental thermochemical and phase diagram data for the Co-Mo system were assessed. A consistent thermodynamic description, using a Redlich-Kister model for the solution phases and sublattice and line-compound models ... -
Thermodynamic assessment of the Co-Ta system
(2018-12)The Co-Ta system has been reviewed and the thermodynamic description was re-assessed in the present work. DFT (density functional theory) calculations considering spin polarization were performed to obtain the energies for ... -
A thermodynamic assessment of the Ni-Al-B system
(2014-11-20)The thermodynamics of the Ni-Al-B system are assessed based on available literature data. Both the Ni-B and Al-B systems were revised to treat B as an interstitial element in a face-centered cubic structure, rather than ... -
Thermodynamic assessment of the Ni-Ti phase diagram
A new assessment of the thermodynamic properties of the stable phases of the Ni-Ti system is presented, based on the experimental thermochemical and phase diagram data from the literature. Suitable sublattice models are ... -
Thermodynamic assessment of the ordered B2 phase in the Ti–V–Cr–Al quaternary system
Thermodynamic assessment of the ordered B2 phase in the quaternary Ti–V–Cr–Al system is carried out. A set of self-consistent thermodynamic parameters is presented. A two-sublattice model (Al,Cr,Ti,V )0.5: (Al,Cr,Ti,V )0.5 ... -
Thermodynamic assessment of the ordered B2 phase in the Ti–V–Cr–Al quaternary system
Thermodynamic assessment of the ordered B2 phase in the quaternary Ti–V–Cr–Al system is carried out. A set of self-consistent thermodynamic parameters is presented. A two-sublattice model (Al,Cr,Ti,V )0.5: (Al,Cr,Ti,V )0.5 ...