Search results for "Melting line"

Ab initiostudy of compressedAr(H2)2: Structural stability and anomalous melting

2010

We study the structural stability and dynamical properties of $\text{Ar}{({\text{H}}_{2})}_{2}$ under pressure using first-principles and ab initio molecular-dynamics techniques. At low temperatures, $\text{Ar}{({\text{H}}_{2})}_{2}$ is found to stabilize in the cubic C15 Laves structure $({\text{MgCu}}_{2})$ and not in the hexagonal C14 Laves structure $({\text{MgZn}}_{2})$ as it has been assumed previously. Based on enthalpy energy and phonon calculations, we propose a temperature-induced ${\text{MgCu}}_{2}\ensuremath{\rightarrow}{\text{MgZn}}_{2}$ phase transition that may rationalize the existing discrepancies between the sets of Raman and infrared vibron measurements. Our AIMD simulati…