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

• Published in: The Journal of chemical physics Vol. 141; no. 19; p. 194506
• Main Authors: Bauchy, M, Kachmar, A, Micoulaut, M
• Format: Journal Article
• Language: English
• Published: United States 21.11.2014
• ISSN: 1089-7690
• DOI: 10.1063/1.4901515

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.