Vibrational states and disorder in continuously compressed model glasses

We present in this paper a numerical study of the vibrational eigenvectors of a two-dimensional amorphous material, previously deeply studied from the point of view of mechanical properties and vibrational eigen-frequencies [7-10]. Attention is paid here to the connection between the mechanical properties of this material in term of elastic heterogeneities (EH), and how these inherent heterogeneous structures affect the vibrational eigenvectors and their plane waves decomposition. The systems are analysed for different hydrostatic pressures, and using results from previous studies, a deeper understanding of the boson peak scenario is obtained. The vibrational spectrum of a continuously densified silica glass is also studied, from which it appears that the pulsation associated with the boson peak follows the same pressure dependence trend than that of transverse waves with pulsation associated with the EH characteristic size.Comment: 9 pages, 12 figure

Vibrational properties of amorphous silicon from tight-binding O(N) calculation

We present an O(N) algorithm to study the vibrational properties of amorphous silicon within the framework of tight-binding approach. The dynamical matrix elements have been evaluated numerically in the harmonic approximation exploiting the short-range nature of the density matrix to calculate the vibrational density of states which is then compared with the same obtained from a standard O($N^4$) algorithm. For the purpose of illustration, an 1000-atom model is studied to calculate the localization properties of the vibrational eigenstates using the participation numbers calculation.Comment: 5 pages including 5 ps figures; added a figure and a few references; accepted in Phys. Rev.

Theory of the Jamming Transition at Finite Temperature

A theory for the microscopic structure and the vibrational properties of soft sphere glass at finite temperature is presented. With an effective potential, derived here, the phase diagram and vibrational properties are worked out around the Maxwell critical point at zero temperature $T$ and pressure $p$. Variational arguments and effective medium theory identically predict a non-trivial temperature scale $T^*\sim p^{(2-a)/(1-a)}$ with $a \approx 0.17$ such that low-energy vibrational properties are hard-sphere like for $T \gtrsim T^*$, and zero-temperature soft-sphere like otherwise. However, due to crossovers in the equation of state relating $T$, $p$, and the packing fraction $\phi$, these two regimes lead to four regions where scaling behaviors differ when expressed in terms of $T$ and $\phi$. Scaling predictions are presented for the mean-squared displacement, characteristic frequency, shear modulus, and characteristic elastic length in all regions of the phase diagram.Comment: 8 pages + 3 pages S

Structural, Electronic, and Vibrational Properties of Amino-adamantane and Rimantadine Isomers

We performed a first principles total energy investigation on the structural, electronic, and vibrational properties of adamantane molecules, functionalized with amine and ethanamine groups. We computed the vibrational signatures of amantadine and rimantadine isomers with the functional groups bonded to different carbon sites. By comparing our results with recent infrared and Raman spectroscopic data, we discuss the possible presence of different isomers in experimental samples

Magnetic and vibrational properties of high-entropy alloys

The magnetic properties of high-entropy alloys based on equimolar FeCoCrNi were investigated using vibrating sample magnetometry to determine their usefulness in high-temperature magnetic applications. Nuclear resonant inelastic x-ray scattering measurements were performed to evaluate the vibrational entropy of the ^(57)Fe atoms and to infer chemical order. The configurational and vibrational entropy of alloying are discussed as they apply to these high-entropy alloys