Related papers: High pressure diamond-like liquid carbon
Amorphous carbon (a-C) formed under energetic atom deposition and by cooling of a melt by MD simulations in a wide $P,T$-range is investigated. Simulations of a-C formation with atomic beam deposition reveal a sharp GLC-to-DLC transition…
We present tight-binding molecular dynamics simulations of the structural modifications that result from the "thermal spike" that occurs during the passage of a heavy fast ion through a thin diamond or amorphous carbon layer, and the…
The origin of the dramatic changes in the behavior of liquids as they approach their vitreous state - increases of many orders of magnitude in transport properties and dynamic time scales - is a major unsolved problem in condensed matter.…
By suitably adapting a recent approach [A. Laio and M. Parrinello, PNAS, 99, 12562 (2002)] we develop a powerful molecular dynamics method for the study of pressure-induced structural transformations. We use the edges of the simulation cell…
We examine the molecular-atomic transition in liquid hydrogen as it relates to metallization. Pair potentials are obtained from first principles molecular dynamics and compared with potentials derived from quadratic response. The results…
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very differently at high pressures. Using density functional…
The hydrogen phase diagram has a number of unusual features which are generally well reproduced by density functional calculations. Unfortunately, these calculations fail to provide good physical insights into why those features occur. In…
The noble elements constitute the simplest group of atoms. At low temperatures or high pressures they freeze into the face-centered cubic (fcc) crystal structure (except helium). We perform molecular dynamics using the recently proposed…
A characteristic property of many soft matter systems is an ultrasoft effective interaction between their structural units. This softness often leads to complex behavior. In particular, ultrasoft systems under pressure demonstrate…
The relation between liquid-liquid phase transitions and waterlike density anomalies in core-softened potentials of fluids was investigated in an exactly solvable one dimensional lattice model and a in a three dimensional fluid with…
Diamond and diamond-like carbon (DLC) coatings are widely employed for their exceptional mechanical, thermal and chemical properties, but their industrial application is often limited by weak adhesion to metallic substrates. In this work,…
Several interesting phenomena are observed when materials are put under pressure. The goal is to achieve modification and control over their mechanical and electronic (conduction) properties. Within this spirit, we have recently focused our…
A growing body of experiments display indirect evidence of icosahedral structures in supercooled liquid metals. Computer simulations provide more direct evidence but generally rely on approximate interatomic potentials of unproven accuracy.…
For materials science, diamond crystals are almost unrivaled for hardness and a range of other properties. Yet, when simply abstracting the carbon bonding structure as a geometric bar-and-joint periodic framework, it is far from rigid. We…
In a recent class of phase field crystal (PFC) models, the density order parameter is coupled to powers of its mean field. This effectively introduces a phenomenology of higher-order direct correlation functions acting on long wavelengths,…
Amorphous carbon (a-C) materials have diverse interesting and useful properties, but the understanding of their atomic-scale structures is still incomplete. Here, we report on extensive atomistic simulations of the deposition and growth of…
Within the coexistence region between liquid and vapor the equilibrium pressure of a simulated fluid exhibits characteristic jumps and plateaus when plotted as a function of density at constant temperature. These features exclusively…
We study theoretically the equilibrium structure, as well as the response under external load, of characteristic carbon-based materials. The materials considered include diamond, amorphous carbon (a-C), ``amorphous diamond'' and…
We study indented spherical colloids, interacting via depletion forces. These systems exhibit liquid-vapor phase transitions whose properties are determined by a combination of strong "lock-and-key" bonds and weaker non-specific…
Many liquids have curves (isomorphs) in their phase diagrams along which structure, dynamics, and some thermodynamic quantities are invariant in reduced units. A substantial part of their phase diagrams is thus effectively one dimensional.…