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Insights into the fracture mechanisms and strength of amorphous and nanocomposite carbon
Maria G. Fyta, Ioannis N. Remediakis, Pantelis C. Kelires +1
Tight-binding molecular dynamics simulations shed light into the fracture mechanisms and the ideal strength of tetrahedral amorphous carbon and of nanocomposite carbon containing d…
Tight-binding study of structure and vibrations of amorphous silicon
J. L. Feldman, N. Bernstein, D. A. Papaconstantopoulos +1
We present a tight-binding calculation that, for the first time, accurately describes the structural, vibrational and elastic properties of amorphous silicon. We compute the intera…
Calculation of magnetic anisotropy energy in SmCo5
P. Larson, I. I. Mazin, D. A. Papaconstantopoulos
SmCo5 is an important hard magnetic material, due to its large magnetic anisotropy energy (MAE). We have studied the magnetic properties of SmCo5 using density functional theory (D…