The molecular dynamics simulation on the mechanical properties of Ni glass with external pressure

Abstract

In this paper, rapid quenching of Ni from crystal to metallic glass (MG) at different external pressures is simulated by molecular dynamics. The pair distribution functions (PDFs), mean-square displacement, glass transition temperature ([Formula: see text]) and elastic property are calculated and compared with each other. The split of the second PDF peak means the liquid’s transition to glass state starts as previously reported for other MGs. And the [Formula: see text] ratio rule is found to hold very well in Ni MG and reveals the SPO structural feature in the configurations. Moreover, with high external pressure, [Formula: see text] values are more approximated by density–temperature and enthalpy–temperature curves. At last, the elastic modulus and mechanics modulus of quenching models produced a monotonous effect with increasing external pressure and temperature.

Elastic, Mechanical, and Phonon Behavior of Orpiment Arsenic Trisulfide under Pressure

“…The empirical potentials are the modelling tools for materials because they can yield reasonable results. These kinds of potentials can provide reasonable results of the structures, energies, and elastic and mechanical properties of alloys [15,16] and many other materials [17,18].…”