Related papers: Predicting crystal structures: the Parrinello-Rahm…
This paper introduces a new structural phase field crystal (PFC) type model that expands the PFC methodology to a wider class of structurally complex crystal structures than previously possible. Specifically, our new approach allows for…
The phase diagram of model anisotropic particles with four attractive patches in a tetrahedral arrangement has been computed at two different values for the range of the potential, with the aim of investigating the conditions under which a…
We report a comprehensive study of Sperrylite (PtAs2), the main platinum source in natural minerals, as a function of applied pressures up to 150 GPa. While no structural phase transition was detected from pressure-dependent X-ray…
The mechanical properties of crystalline materials can be substantially modified under confinement. Such modified macroscopic properties are usually governed by the altered microstructures and internal stress fields. Here, we use a parallel…
The hybrid perovskites are coordination frameworks with the same topology as the inorganic perovskites, but with properties driven by different chemistry, including host-framework hydrogen bonding. Like the inorganic perovskites, these…
Motivated by recent experimental measurements on pressure-driven phase transitions in Mott-insulators as well as the new iron pnictide superconductors, we show that first principles Car-Parrinello molecular dynamics calculations are a…
The purpose of the study is to further investigate the classical Gibbs analysis of the heterogeneous system "stressed crystal - melt." It is demonstrated that each equilibrium configuration is stable with respect to a special class of…
Nearly two-dimensional diamond, or diamane, is coveted as ultrathin $sp^3$-carbon film with unique mechanics and electro-optics. The very thinness ($~h$) makes it possible for the surface chemistry, e.g. adsorbed atoms, to shift the bulk…
Understanding high-pressure transitions in prototypical linear diatomic molecules, such as hydrogen, nitrogen, and oxygen, is an important objective in high-pressure physics. Recent ultrahigh-pressure study on hydrogen revealed that there…
The physicochemical behavior of elements and compounds is heavily altered by high pressure. The occurrence of pressure-induced reactions and phase transitions can be revealed by crystal structure prediction approaches. In this work, we…
We present a coarse molecular-dynamics (CMD) approach for the study of stress-induced structural transformations in crystals at finite temperatures. The method relies on proper choice of a coarse variable (order parameter, observable),…
Few-layer $\alpha$-In$_2$Se$_3$ has been studied under pressure using Raman spectroscopy in a diamond anvil cell up to 60 GPa (at room temperature). A combination of AFM and Raman was used to estimate the thickness of the specimens. While…
Using molecular dynamics simulations, with a realistic many-body embedded-atom potential, and a novel method to characterize local order, we study the structure of pure nickel during the rapid quench of the liquid and in the resulting…
In a recent publication we established an analogy between the free energy of a hard sphere system and the energy of an elastic network [1]. This result enables one to study the free energy landscape of hard spheres, in particular to define…
A structure prediction method is presented based on the Minima Hopping method. Optimized moves on the configurational enthalpy surface are performed to escape local minima using variable cell shape molecular dynamics by aligning the initial…
We study the pressure-induced structural transformation of Ge$_{136}$ clathrate by ab initio molecular dynamics and metadynamics. The system under pressure first undergoes amorphization followed by an ultrafast recrystallization to the…
Recent advances of highly efficient solar cells based on organic-inorganic halide perovskites have triggered intense research efforts to establish the fundamental properties of these materials. In this work, we utilized diamond anvil cell…
As a model for a suspension of hard-sphere like colloidal particles where small nonadsorbing dissolved polymers create a depletion attraction, we introduce an effective colloid-colloid potential closely related to the Asakura-Oosawa model…
We systematically investigate polarization-dependent Raman spectra of a monolayer crystal of WS2 on the (100) and (230) surfaces of diamond. At ambient pressure, identical polarization dependence of the Raman spectra is observed on the…
We present experimental results and numerical simulations to investigate the modification of structural-mechanical properties of ion-implanted single-crystal diamond. A phenomenological model is used to derive an analytical expression for…