478 citations · 2k across the 54 of their papers we have counts for
39 papers · 1 filter
What Lies Between Crystal and Randomly Packed Structures? A General Characterization of Non-Periodic Order
Ian Douglass, Peter Harrowell
In this paper we address the characterization of the structure of condensed materials, periodic and non-periodic. Carrying out an extensive study of over 7000 different groundstate…
The Structural Difference Between Strong and Fragile Liquids
Gang Sun, Peter Harrowell
A structural order parameter for disordered configurations is defined, based, not on local topologies, but on the degree of local restraint imposed on each atom. This restraint par…
Amorphous Solidification of a Supercooled Liquid in the Limit of Rapid Cooling
Gang Sun, Peter Harrowell
We monitor the transformation of a liquid into an amorphous solid in simulations of a glass forming liquid by measuring the variation of a structural order parameter with either ch…
Crystal Growth Rates from Molecular Liquids: The Kinetics of Entropy Loss
Richard K Bowles, Peter Harrowell
It has been established empirically that the rate of addition of molecules to the crystal during crystal growth from the melt is proportional to exp(-|ΔS_fus|/R) where ΔS_fus is th…
The Influence on Crystal Nucleation of an Order-Disorder Transition among the Subcritical Clusters
Richard K. Bowles, Peter Harrowell
Studies of nucleation generally focus on the properties of the critical cluster, but the presence of defects within the crystal lattice means that the population of nuclei necessar…
A General Structural Order Parameter for the Amorphous Solidification of a Supercooled Liquid
Gang Sun, Peter Harrowell
The persistent problem posed by the glass transition is to develop a general atomic level description of a solidification process that is not associated with any change in the symm…
The Structure and Thermodynamic Stability of Reverse Micelles in Dry AOT/Alkane Mixtures
Adam Wootton, Francois Picavez, Peter Harrowell
Monte Carlo simulation studies of reverse micelles of an anionic surfactant, sodium AOT, in a non-polar solvent provide strong evidence that, in the absence of water, these cluster…
Translational-Rotational Coupling during the Scattering of a Frictional Sphere from a Flat Surface
Yueran Wang, Peter Harrowell
At a macroscopic level, concepts such as top spin, back spin and rolling are commonly used to describe the collision of balls and surfaces. Each term refers to an aspect of the cou…
How Real are Liquid Groundstates? Ultra-Fast Crystal Growth and the Susceptibility of Energy Minima in Liquids
Gang Sun, Peter Harrowell
We calculate the degree to which the final structure of the local groundstate in a liquid is a function of the strength of a perturbing potential applied during energy minimization…
How a Supercooled Liquid Borrows Structure from the Crystal
Ulf Pedersen, Ian Douglass, Peter Harrowell
Using computer simulations, we establish that the structure of a supercooled binary atomic liquid mixture consists of common neighbour structures similar to those found in the equi…
What Stabilizes the Intermediate Structure of an Amorphous Alloy?
Julián R. Fernández, Peter Harrowell
We present the results of simulation studies of a model binary metal-metalloid alloy in which we characterize and explain the local coordination structure, the intermediate structu…
The Formation of Ultra-Stable Glasses via Precipitation: a Modelling Study
Ian Douglass, Peter Harrowell
The precipitation of a glass forming solute from solution is modelled using a lattice model previously introduced to study dissolution kinetics of amorphous materials. The model in…
Packing Concave Molecules in Crystals and Amorphous Solids: On the Connection between Shape and Local Structure
Cerridwen Jennings, Malcolm Ramsay, Toby Hudson +1
The structure of the densest crystal packings is determined for a variety of concave shapes in 2D constructed by the overlap of two or three disks. The maximum contact number per p…
Assessing the Utility of Structure in Amorphous Materials
Dan Wei, Jie Yang, Min-Qiang Jiang +5
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural descri…
The Kinetics of Dissolution of an Amorphous Solid
Ian Douglass, Peter Harrowell
The kinetics of dissolution of an amorphous solid is studied using a simple model of a glass that captures with reasonable accuracy the dynamic heterogeneities associated with the…
The Structural Origin of Enhanced Dynamics at the Surface of a Glassy Alloy
Gang Sun, Shibu Saw, Ian Douglass +1
The enhancement of mobility at the surface of an amorphous alloy is studied using a combination of molecular dynamic simulations and normal mode analysis of the non-uniform distrib…
Crystallization and Local Order in Glass-Forming Binary Mixtures
Julian Fernandez, Peter Harrowell
The local organisation of a simulated glass-forming mixture due to Kob and Andersen is analysed. Evidence is presented for a structural transition from triangulated coordination po…
Suppression of crystalline fluctuations by competing structures in a supercooled liquid
Pierre Ronceray, Peter Harrowell
We propose a geometrical characterization of amorphous liquid structures that suppress crystallization by competing locally with crystalline order. We introduce for this purpose th…
From Liquid Structure to Configurational Entropy: Introducing Structural Covariance
Pierre Ronceray, Peter Harrowell
We connect the configurational entropy of a liquid to the geometrical properties of its local energy landscape, using a high-temperature expansion. It is proposed that correlations…
Long Range Stress Correlations in the Inherent Structures of Liquids at Rest
Sadrul Chowdhury, Sneha Abraham, Toby Hudson +1
Simulation studies of the atomic shear stress in the local potential energy minima (inherent structures) are reported for binary liquid mixtures in 2D and 3D. These inherent struct…
Rigidity in Condensed Matter and its Origin in Configurational Constraint
Shibu Saw, Peter Harrowell
Motivated by the formal argument that a non-zero shear modulus is the result of averaging over a constrained configurations space, we demonstrate that the shear modulus calculated…
Density and Glass Forming Ability in Amorphous Atomic Alloys: the Role of the Particle Softness
Ian Douglass, Toby Hudson, Peter Harrowell
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 potenti…
Shear Melting at the Crystal-Liquid Interface: Erosion and the Asymmetric Suppression of Interface Fluctuations
Malcolm Ramsay, Peter Harrowell
The influence of an applied shear on the planar crystal-melt interface is modelled by a nonlinear stochastic partial differential equation of the interface fluctuations. A feature…
Non-Affine Displacements and the Non-Linear Response of a Strained Amorphous Solid
Shibu Saw, Sneha Abraham, Peter Harrowell
We demonstrate that irreversible structural reorganization is not necessary for the observation of yield behaviour in an amorphous solid. While the majority of solids strained to t…