相关论文: Two New Molecular Nitrogen Phases near Megabar Pre…

Single-atom catalysts have attracted significant attention due to their exceptional atomic utilization and high efficiency in a range of catalytic reactions. However, these systems often face thermodynamic instability, leading to…

We use molecular dynamics to study mechanism of deformation twinning of $\beta$-1,3,5,7-tetranitro-1,3,5,7-tetrazocane ($\beta$-HMX) in the $P2_1/n$ space group setting for the twin system specified by $K_1=(101)$,…

The methane-nitrogen phase diagram of Prokhvatilov and Yantsevich (1983) indicates that at temperatures relevant to the surfaces of icy dwarf planets like Pluto, two phases contribute to the methane absorptions: nitrogen saturated with…

We explore the possibility to trap polynitrogen clusters inside C60 fullerene cage, opening a new direction of developing nitrogen-rich high energy materials. We found that a maximum of 13 nitrogen atoms can be encapsulated in a C60 cage.…

Neutron powder diffraction studies of the crystal and magnetic structures of the magnetocaloric compound Mn1.1Fe0.9(P0.8Ge0.2) have been carried out as a function of temperature, applied magnetic field, and pressure. The data reveal that…

In the last few years, interest in monomolecular layers of transition metal dichalcogenides (TMDs) has been driven by their unusual electronic and optical properties, which are very attractive for designing functional elements of new…

Ridged, orthorhombic two-dimensional atomic crystals with a bulk {\em Pnma} structure such as black phosphorus and monochalcogenide monolayers are an exciting and novel material platform for a host of applications. Key to their…

Twist-bend (Ntb) and ferroelectric (NF) nematic liquid crystals exhibit several novel effects and new physical properties. The question of what happens in binary mixtures is interesting as a matter of curiosity and pure science. Here, we…

We systematically explored the phase behavior of the hard-core two-scale ramp model suggested by Jagla[E. A. Jagla, Phys. Rev. E 63, 061501 (2001)] using a combination of the nested sampling and free energy methods. The sampling revealed…

In this work, we have thoroughly studied the effects of flux composition and temperature on the crystal growth of the BaCu2As2 compound. While Pb and CuAs self-flux produce the well-known {\alpha}-phase ThCr2Si2-type structure (Z=2), a new…

The structure of solid oxygen has been studied at pressures from 50 to 140~GPa using static structure search methods and molecular dynamics simulations with density functional theory and a hybrid exchange functional. Several crystalline…

Pentacene crystallizes in a layered structure with a herringbone arrangement within the layers. The electronic properties depend strongly on the stacking of the molecules within the layers (Haddon et al., 2002). We have synthesized four…

Crystal structure prediction methods and first-principles calculations have been used to explore low-energy structures of carbon monoxide (CO). Contrary to the standard wisdom, the most stable structure of CO at ambient pressure was found…

Single crystals of MgB2 have been grown at high pressure via the peritectic decomposition of MgNB9. The crystals are of a size up to 1.5x0.9x0.2 mm3 with a weight up to 0.23 mg, and typically have transition temperatures between 37 and 39…

A ferroelectric monoclinic phase of space group $Cm$ ($M_A$ type) has been discovered in 0.65Pb(Mg$_{1/3}$Nb$_{2/3})O_3$-0.35PbTiO$_3$ by means of high resolution synchrotron X-ray diffraction. It appears at room temperature in a single…

Liquid mixtures with a nematogen can undergo both fluid phase separation and a transition from an isotropic to a nematic state. These phase transitions can couple and lead to phase behavior distinct from simple liquid mixtures or pure…

This study explores the pressure evolution of the double perovskite Ba$_2$NiTeO$_6$ by employing experimental and computational techniques. For the study of structural and vibrational properties, synchrotron X-ray diffraction (XRD) and…

Bulk single crystals of manganese phosphide (MnP) were grown from melt at 1 GPa and 1200 C by using a cubic-anvil, high-pressure, and high-temperature technique. The obtained black colored crystals exhibit a plate-like morphology, with flat…

We combine high-pressure x-ray diffraction, high-pressure Raman scattering, and optical microscope to investigate a series of PMN-xPT solid solutions (x=0.2, 0.3, 0.33, 0.35, 0.37, 0.4) in diamond anvil cells up to 20 GPa at 300 K. The…

Ni$_{1-x}$Rh$_x$ bulk alloys exhibit a ferromagnetic to paramagnetic quantum phase transition (QPT) at the critical concentration $x_c \sim$ 0.37. A spin glass phase arises below the Ferromagnetism by controlling the short range interaction…