相关论文: Nucleating a Different Coordination in a Crystal u…
In this work, we present an efficient framework that combines machine learning potential (MLP) and metadynamics to explore multi-dimensional free energy surfaces for investigating solid-solid phase transition. Based on the spectral…
We investigate crystal nucleation in supersaturated colloid suspensions using enhanced molecular dynamics simulations augmented with machine learning techniques. The simulations reveal that crystallization in the model colloidal system…
The kinetics and thermodynamics of structural transformations under pressure depend strongly on particle size due to the influence of surface free energy. By suitable design of surface structure, composition, and passivation it is possible,…
We have studied the pressure-induced structural transition of ZnO nanocrystals using constant pressure molecular dynamics simulations for finite system. We have observed the transition from the fourfold coordination wurtzite to the sixfold…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we presents results for the thermodynamics and dynamics of one of these clusters, (NaCl)35Cl-.…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
In this work, we use large-scale molecular dynamics simulations coupled to free energy calculations to identify for the first time a limit of stability (spinodal) and a change in the nucleation mechanism in aqueous NaCl solutions. This is a…
We describe here in detail the recently introduced methodology for simulation of structural transitions in crystals. The applications of the new scheme are illustrated on various kinds of crystals and the advantages with respect to previous…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
NaCl crystal nucleation from metastable solutions has long been considered to occur according to a single-step mechanism. Recent experimental observations suggest that NaCl crystals emerge from disordered intermediates which is seemingly at…
In this paper we have explored computationally the solidification process of large nickel clusters. This process has the characteristic features of the first order phase transition occurring in a finite system. The focus of our research is…
In recent experiments on sodium chloride clusters structural transitions between nanocrystals with different cuboidal shapes were detected. Here we determine reaction pathways between the low energy isomers of one of these clusters,…
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,…
The existence of second-order structural phase transition in the SnS at a pressure of 16 GPa has been proved theoretically. The calculation is performed using the plane-wave pseudopotential approach to density-functional theory within the…
Nanocrystals can exist in multiply twinned structures like the icosahedron, or single crystalline structures like the cuboctahedron or Wulff-polyhedron. Structural transformation between these polymorphic structures can proceed through…
Extending the recently-developed bond-order-length-strength (BOLS) correlation mechanism [Sun CQ, Prog Solid State Chem 2007, 35, 1-159] to the pressure domain has led to atomistic insight into the phase stability of nanostructures under…
Silicon exhibits several metastable allotropes which recently attracted attention in the quest for materials with superior (e.g. optical) properties, compatible with Si technology. In this work we shed light on the atomic-scale mechanisms…
Controlling polymorphism in molecular crystals is crucial in the pharmaceutical, dye, and pesticide industries. However, its theoretical description is extremely challenging, due to the associated long timescales ($ > 1 \, \mu s$). We…
Single-crystal elastic moduli, Cij, and the B1-B2 phase transition of NaCl were investigated experimentally, using time-domain Brillouin scattering (TDBS), and theoretically, via density-functional-theory (DFT), to 41 GPa. Thus, we largely…
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…