Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

M Bauchy; A Kachmar; M Micoulaut

doi:10.1063/1.4901515

Structural, dynamic, electronic, and vibrational properties of flexible, intermediate, and stressed rigid As-Se glasses and liquids from first principles molecular dynamics

J Chem Phys. 2014 Nov 21;141(19):194506. doi: 10.1063/1.4901515.

Authors

M Bauchy¹, A Kachmar², M Micoulaut²

Affiliations

¹ Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095-1593, USA.
² Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05, France.

PMID: 25416897
DOI: 10.1063/1.4901515

Abstract

The structural, vibrational, electronic, and dynamic properties of amorphous and liquid AsxSe1-x (0.10 <x < 0.45) are studied by First Principles Molecular Dynamics. Within the above range of compositions, thresholds, and anomalies are found in the behavior of reciprocal and real space properties that can be correlated to the experimental location of the Boolchand intermediate phase in these glassy networks, observed at 0.27 <x < 0.37. These findings are associated with diffusion anomalies for the parent liquid phase, thereby linking structural and dynamical atomic-scale fingerprints for the onset of rigidity within the network, while also providing a much more complex picture than the one derived from mean-field approaches of stiffness transitions.