Related papers: Transformation pathways in high-pressure solid nit…
Understanding the properties of molecular solids at high pressure is a key element in the development of new solid-state theories. However, the most commonly used generalized-gradient approximation (GGA) of the density functional theory…
We have studied in detail the transition from gas-like to rigid liquid-like behaviour in supercritical $N_2$ at 300 K (2.4 $T_C$). Our study combines neutron diffraction and Raman spectroscopy with empirical potential structure refinement…
A new model that includes the time-dependent dynamics of the single-particle (s.p.) motion in conjunction with the macroscopic evolution of the system is proposed for describing the compound nucleus (CN) formation in fusion of heavy nuclei.…
Solid-solid phase transitions are ubiquitous in nature, but the kinetic pathway of anisotropic particle systems remains elusive, where the coupling between translational and rotational motions plays a critical role in various kinetic…
Using an ab initio evolutionary algorithm combined with first-principles calculations, two metastable NaMnO$_2$ polymorphs, $I4_1/amd$ and Cmcm, are identified as promising cathode materials for sodium-ion batteries. Both phases exhibit…
Data from recent laser-shock experiments, density-functional theory (DFT) with molecular-dynamics (MD), and path-integral Monte Carlo (PIMC) simulations on carbon are compared with predictions from the neutral-pseudo-atom (NPA)+…
We present an atomistic description of the {\it fcc}--to--{\it hcp} transformation mechanism in solid argon (Ar) obtained from transition path sampling molecular dynamics simulation. The phase transition pathways collected during the…
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…
High pressure behaviour of liquid GeO2 is investigated by means of molecular dynamics simulations in the pressure range 0-20 GPa and at various temperatures. In agreement with the recent experiments (PRL, 92, 155506, 2004), Ge-O…
We analyze the pressure-induced metal-insulator transition in a two-dimensional vertical stack of $H_2$ molecules in x-y plane, and show that it represents a striking example of the Mott-Hubbard-type transition. Our combined exact…
\textit{Ab initio} random structure searching based on density functional theory is used to determine the ground-state structures of ice at high pressures. Including estimates of lattice zero-point energies, ice is found to adopt three…
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…
In-situ high pressure single crystal X-ray diffraction study reveals that the quantum material CaMn$_2$Bi$_2$ undergoes a unique plane to chain structural transition between 2 and 3 GPa, accompanied by a large volume collapse. CaMn2Bi2…
We investigate the crystallization of a single, flexible homopolymer chain using transition path sampling (TPS). The chain consists of N identical spherical monomers evolved according to Langevin dynamics. While neighboring monomers are…
Transition metal nitrides have attracted much interest of the scientific community for their intriguing properties and technological applications. Here we focus on yttrium dinitride (YN$_{2}$) and its formation and structural transition…
We study how solidification of model freely rotating polymers under athermal quasistatic compression varies with their bond angle $\theta_0$. All systems undergo two discrete, first-order-like transitions: entanglement at $\phi =…
Matrix-free nanocomposites made from polymer grafted nanoparticles (PGN) represent a paradigm shift in materials science because they greatly improve nanoparticle dispersion and offer greater tunability over rheological and mechanical…
Carbon nitride compounds have emerged recently as a prominent member of 2D materials beyond graphene. The experimental realizations of 2D graphitic carbon nitride g-C$_3$N$_4$, nitrogenated holey grahpene C$_2$N, polyaniline C$_3$N have…
We investigate chemistry in the compression layer behind the interstellar shock waves, where molecular cloud formation starts. We perform three-dimensional magnetohydrodynamics simulations of converging flows of atomic gas with shock…
We report the structural, vibrational and electrical transport properties up to 16 GPa of the 1T-TiTe2, a prominent layered 2D system, which is predicted to show a series of topologically trivial - nontrivial transitions under hydrostatic…