Atomic-level structure and structure–property relationship in metallic glasses
The structure of metallic glasses (MGs) has been a long-standing mystery. On the one hand,
MGs are amorphous materials with no long-range structural order; on the other hand …
MGs are amorphous materials with no long-range structural order; on the other hand …
Modeling the mechanics of amorphous solids at different length scale and time scale
We review the recent literature on the simulation of the structure and deformation of
amorphous solids, including oxide and metallic glasses. We consider simulations at different …
amorphous solids, including oxide and metallic glasses. We consider simulations at different …
Robust structural identification via polyhedral template matching
Successful scientific applications of large-scale molecular dynamics often rely on automated
methods for identifying the local crystalline structure of condensed phases. Many existing …
methods for identifying the local crystalline structure of condensed phases. Many existing …
Modified embedded atom method potential for Al, Si, Mg, Cu, and Fe alloys
A set of modified embedded-atom method (MEAM) potentials for the interactions between Al,
Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in …
Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in …
[HTML][HTML] Pressure-energy correlations in liquids. I. Results from computer simulations
We show that a number of model liquids at fixed volume exhibit strong correlations between
equilibrium fluctuations of the configurational parts of (instantaneous) pressure and energy …
equilibrium fluctuations of the configurational parts of (instantaneous) pressure and energy …
Identification of structure in condensed matter with the topological cluster classification
We describe the topological cluster classification (TCC) algorithm. The TCC detects local
structures with bond topologies similar to isolated clusters which minimise the potential …
structures with bond topologies similar to isolated clusters which minimise the potential …
Molecular dynamics study of the binary metallic glass motivated by experiments: Glass formation and atomic-level structure
We have identified a binary bulk metallic glass forming alloy Cu 46 Zr 54 by analyzing the
structure and thermal behaviors of copper mold cast samples using x-ray diffraction …
structure and thermal behaviors of copper mold cast samples using x-ray diffraction …
ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg
The software package ESPEI has been developed for efficient evaluation of thermodynamic
model parameters within the CALPHAD method. ESPEI uses a linear fitting strategy to …
model parameters within the CALPHAD method. ESPEI uses a linear fitting strategy to …
Avalanche size scaling in sheared three-dimensional amorphous solid
We study the statistics of plastic rearrangement events in a simulated amorphous solid at T=
0. Events are characterized by the energy release and the “slip volume”, the product of …
0. Events are characterized by the energy release and the “slip volume”, the product of …