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Now showing items 11-20 of 61
CaCO3-MgCO3 CdCO3–MgCO Subsolidus phase diagrams
(2013-04-03)
Planewave pseudopotential calculations of supercell total energies were used as bases for first-principles calculations of the CaCO3–MgCO3 and CdCO3–MgCO3 phase diagrams. Calculated phase diagrams are in qualitative to ...
Au Replication data tensile deformation gold nanowire
(2013-01-31)
Under tensile deformation, Au nanowires (NWs) elongate to form single atom chains via a series of intermediate structural transformations. These intermediate structures are investigated using static density functional ...
AlN–GaN; GaN–InN; AlN–InN
(2013-01-31)
First principles phase diagram calculations were performed for the wurtzite-structure quasibinary systems AlN–GaN, GaN–InN, and AlN–InN.
Al-Li-Zn Thermodynamic description
(2013-03-29)
The Al–Li–Zn system was critically assessed using the CALPHAD technique. The solution phases (liquid, bcc, fcc and hcp) were described by the substitutional solution model. The compounds Al2Li3 and Al4Li9 in the Al–Li ...
Al_Cr_Ni Diffusion Mobilities in Gamma Prime and B2
(2013-02-11)
This work presents the assessment of the diffusion mobilities in both the γ′ (Ni3Al-L12) and B2 (NiAl) phases in the Ni–Al–Cr system utilizing the phenomenological model developed by Helander and Ågren. Available experimental ...
Co-Sm Thermodynamic modeling
(2013-04-01)
The phase diagram of the Co–Sm system has been assessed by applying the Calculation of Phase Diagram (CALPHAD) technique. Thermochemical and phase equilibrium information from the literature have been critically evaluated, ...
Gd–Mg–Sm Thermodynamic Description
(2013-03-28)
The Mg–Sm, Gd–Sm and Gd–Mg–Sm systems were thermodynamically optimized using the CALPHAD technique. The solution phases, liquid, bcc, hcp and rhombohedral, were described by the substitutional solution model. The isostructural ...
Cu-Mn-Ni Atomic mobility, diffusivity and diffusion growth simulation
(2013-04-01)
On the basis of the critically reviewed experimental diffusivities available in the literature, the atomic mobilities of Cu, Mn and Ni in fcc Cu–Mn–Ni alloys were assessed as a function of temperature and composition by ...
Al-Cr-Ni Thermodynamic Re-Assessment of the Ternary System
(2013-01-31)
A re-assessment of the ternary system A1-Cr-Ni following Dupin's thesis work using a single Gibbs energy function for the gamma and gamma prime phases is presented taking into account new experimental liquidus temperatures. ...
H-Ti Thermodynamic description
(2013-03-29)
Previous thermodynamic assessments of the Ti–H system are reviewed, and a new evaluation is carried out by taking into account the liquid phase in the system using the associate solution model. The sublattice model is ...