Murat Durandurdu

First-Order-Like Liquid-to-Amorphous Transition in Boron: The Role of Geometrically Frustrated Icosahedral Ordering

Using ab initio molecular dynamics simulations combined with stepwise cooling, we uncover an abrupt structural transformation in deeply supercooled elemental boron between 2000 and 1900 K. Unlike previous investigations focused mainly on equilibrated liquid states, the present simulations resolve the atomic-scale pat...