Related papers: Unifying interatomic potential, g(r), elasticity, …
When a liquid is cooled well below its melting temperature at a rate that exceeds the critical cooling rate $R_c$, the crystalline state is bypassed and an amorphous glassy state forms instead. $R_c$ (or the corresponding critical casting…
The influence of repeated thermal cycling on mechanical properties, structural relaxation, and evolution of the potential energy in binary glasses is investigated using molecular dynamics simulations. We consider a binary mixture with…
An atomic-scale theory of the viscoelastic response of metallic glasses is derived from first principles, using a Zwanzig-Caldeira-Leggett system-bath Hamiltonian as a starting point within the framework of nonaffine linear response to…
We address the question of the dependence of the fragility of glass forming supercooled liquids on the softness of an interacting potential by performing numerical simulation of a binary mixture of soft spheres with different power n of the…
A key property of glass forming alloys, the anomalously small volume difference with respect to the crystal, is shown to arise as a direct consequence of the soft repulsive potentials between metals. This feature of the inter-atomic…
We performed parallel study of calorimetric and high-frequency shear modulus behavior of Zr-based metallic glasses after deep relaxation just below the glass transition. It is shown that deep relaxation results in the appearance of a strong…
We first present a comparative analysis of temperature evolution of the excess thermodynamic potentials (state functions), the enthalpy $\Delta H$, entropy $\Delta S$ and Gibbs free energy $\Delta \Phi$, determined for \textit{i})…
We use recent theoretical advances to develop a new functional form for interatomic forces in bulk silicon. The theoretical results underlying the model include a novel analysis of elastic properties for the diamond and graphitic structures…
By performing molecular dynamics simulations of binary Lennard-Jones systems with three different potentials, we show that increase of anharmonicity and capacity for intermolecular coupling of the potential is the cause of (i) the increase…
The shear-banding instability in quasi-statically driven bulk metallic glasses emerges from collective dynamics, mediated by shear transformation zones and associated non-local elastic interactions. It is also phenomenologically known that…
A solid - amorphous or crystalline - is defined by a finite shear modulus while a fluid lacks such. We thus experimentally investigate the elastic properties of a colloidal glass former near the glass transition: spectroscopy of vibrational…
We investigate a metallic glass-forming (GF) material (Al90Sm10) exhibiting a fragile-strong (FS) glass-formation by molecular dynamics simulation to better understand this highly distinctive pattern of glass-formation in which many of the…
We study the onset of rigidity near the glass transition (GT) in a short-chain polymer melt modelled by a bead-spring model, where all beads interact with Lennard-Jones potentials. The properties of the system are examined above and below…
A model for weakly excited granular media is derived by combining the free volume argument of Nowak et al. [Phys. Rev. E 57, 1971 (1998)] and the phenomenological model for supercooled liquids of Adam and Gibbs [J. Chem. Phys. 43, 139…
A model for the supercooled liquid is considered by taking into account its solid like properties. We focus on how the long time dynamics is affected due to the coupling between the slowly decaying density fluctuations and the local…
We apply a recently developed optimization scheme to obtain effective potentials for alkali and alkaline-earth aluminosilicate glasses that contains lithium, sodium, potassium, or calcium as modifiers. As input data for the optimization, we…
Though extensively studied, hardness, defined as the resistance of a material to deformation, still remains a challenging issue for a formal theoretical description due to its inherent mechanical complexity. The widely applied Teter's…
In the last few decades, theoretical and experimental studies of glass-forming liquids have revealed presence of universal regularities in the viscosity-temperature data. In the present work, we propose a viscosity model for scaling…
We simulate the compression of a two-component Lennard-Jones liquid at a variety of constant temperatures using a molecular dynamics algorithm in an isobaric-isothermal ensemble. The viscosity of the liquid increases with pressure,…
We present a computer simulation study of glassy and crystalline states using the standard Lennard-Jones interaction potential that is truncated at a finite cut-off distance, as is typical of many computer simulations. We demonstrate that…