Search
Now showing items 1-4 of 4
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 ...
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 ...