Two-dimensional monolayer materials, with thicknesses of up to several atoms, can be obtained from almost every layer-structured material. It is believed that the catalogs of known 2D materials are almost complete, with fewer new graphene-like materials being discovered. Here, we report 2D graphene-like monolayers from monoxides such as BeO, MgO, CaO, SrO, BaO, and rock-salt structured monochlorides such as LiCl, and NaCl using first-principle calculations. Two-dimensional materials containing d-orbital atoms such as HfO, CdO, and AgCl are predicted. Adopting the same strategy, 2D graphene-like monolayers from mononitrides such as scandium nitride (ScN) and monoselenides such as cadmium selenide (CdSe) are discovered. Stress engineering is found to help stabilize 2D monolayers, through canceling the imaginary frequency of phonon dispersion relation. These 2D monolayers show high dynamic, thermal, kinetic, and mechanic stabilities due to atomic hybridization, and electronic delocalization.

The electronic structure, lattice vibrations, optical, dielectric and thermodynamic properties of BaTiO3/CaTiO3/SrTiO3 (BT/CT/ST) ferroelectric superlattices are calculated by using first-principles. The lattice parameters after relaxation are in good agreement with the experimental and other theoretical values within error of 1%. The band structure shows an indirect band gap with the value of about 2.039eV, and a direct band gap of 2.39eV at the Г point. The density of states and the electron charge density along [001] axis are calculated and show the displacement of Ti ions along the [001] axis. The strong hybridization between O 2p and Ti 3d contributes to the ferroelectricity of BT/CT/ST ferroelectric superlattices. The Γ modes are stable, while the vibration modes at A, M, R, and X point are unstable governing the nature of phase transition. The static dielectric tensor including the ionic contribution is calculated and the permittivity parallel to the optical axis is almost eight times more than the permittivity vertical the axis, exhibiting the strong anisotropy. The thermodynamic enthalpy, free energy, entropy, and heat capacity are also investigated based on the phonon properties.

Fully dense YMoO/Al composites were prepared by squeeze-casting. Relatively mild conditions of 750 °C/20 min/50 MPa were used in order to avoid reaction of the components. SEM, Raman spectroscopy, XRD and dilatometry were used to characterize the microstructures and morphologies of the composites. Zero thermal expansion was achieved in the temperature range where the thermal mismatch strain was zero. We show that the CTE mismatch of Al and YMoO results in compressive and tensile strains that distort the YMoO lattice. We establish a novel method to measure the negative thermal expansion (NTE) materials' CTE under strain by measuring the composites' CTE and calculating the thermal mismatch strain between the NTE ceramic and the metal matrix. The relationship between thermal strain and Raman shift is established and measured and the simulated results are in good agreement. We also find YMoO to have a positive CTE when the surface strain is ≥0.80 × 10%.