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Thermodynamic Assessments of Bi-Te Bi-Se Sb-Te
The Bi-Te, Bi-Se, and Sb-Te systems have been assessed. The compounds Bi2Te3, Bi2Se3, and Sb2Te3 have been assessed using a 3 sublattice model and the intrinsic carriers of each compound have been assessed. The homologous ...
Geometries of edge and mixed dislocations in bcc Fe from first principles calculations
We use density functional theory (DFT) to compute the core structures of a_0[100](010) edge, a_0[100](011) edge, a_0/2[-1-11](1-10) edge, and a_0/2[111](1-10) 71 degree mixed dislocations in body-centered cubic (bcc) Fe. ...
Impact of solutes on the lattice parameters and elastic stiffness coefficients of hcp Fe from first-principles calculations
(2018-12-16)
The hexagonal close-packed (hcp) $\epsilon$-martensite phase in steels nucleates from the austenite parent phase during plastic straining and can be stabilized by solute additions. We compute the lattice parameters and ...
NIST Ni-based diffusion mobility database
The NIST Ni-based diffusion mobility database was originally constructed for the fcc phase of the Ni–Al–Co–Cr–Hf–Mo–Re–Ta–Ti–W system. Diffusion data in various constituent binary systems were assessed to establish a ...
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 ...
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 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 ...
Cubic crystal compounds - Jarvis DFT
This is the dataset of materials obtained from the Jarvis-DFT dataset and used for the study "Machine learning approaches for feature engineering of the crystal structure: Application to the prediction of the formation ...
Development of a Diffusion Mobility Database for Co-based Superalloys
To facilitate the development of high-temperature Co-based gamma-gamma prime superalloys, a Co-Ni based diffusion mobility database is developed for the eight component FCC (Face Centered Cubic) system of Co-Al-W-Ni-Cr-Ti-Ta-Re. ...
Calculated Collision Welding Process Windows in Acoustic, Elastic, and Shock Approximations
Collision welding is a solid-state joining process which uses shock pressures developed during impact to metallurgically bond flyer and target plates. Various analytical expressions have been developed to describe the ...