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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: ...
Elemental vacancy diffusion for fcc and hcp structures
(2014-08-08)
This work demonstrates how databases of diffusion-related properties can be developed from high-throughput ab initio calculations. The formation and migration energies for vacancies of all adequately stable pure elements ...
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 ...
Al-Cu Symmetric/Asymmetric Tilt Grain Boundary Dataset
Symmetric and asymmetric tilt grain boundaries in Cu and Al were generated using molecular statics energy minimization in LAMMPS with in-plane grain boundary translations and an atom deletion criterion. The following ...
Evaluating error with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants
Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce ...
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 ...