Related papers: Theoretical study of metal borides stability
Bioresorbable Mg-based alloys with low density, low elastic modulus, and excellent biocompatibility are outstanding candidates for temporary orthopedic implants. Coincidentally, metal additive manufacturing (AM) is disrupting the biomedical…
We investigate the stability of boron nitride conical sheets of nanometer size, using first-principles calculations. Our results indicate that cones with an antiphase boundary (a line defect that contains either B-B or N-N bonds) can be…
Metal hydrides can be tuned to have a diverse range of properties and find applications in hydrogen storage and superconductivity. Finding methods to control the synthesis of hydrides can open up new pathways to unlock novel hydride…
Robust metallic surface states (MSS) of topological insulator (TI) against imperfections and perturbations are important in broad applications such as chemical catalysis and quantum computing. Unfortunately, they are suffered from the…
Recently, Pei et al. (arXiv2105.13250) reported that ambient pressure ${\beta}$-MoB$_2$ exhibits a phase transition to ${\alpha}$-MoB$_2$ (space group: $P6/mmm$) at pressure P~70 GPa and this high-pressure phase is a high-temperature…
Molybdenum disulfide (MoS2) is a widely studied layered material for electronic, optical, and catalytic applications. It can host lithium ions between the van der Waals layers, which triggers a phase transition between the semiconducting 2H…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…
An ideal material for on-board hydrogen storage must release hydrogen at practical temperature and pressure and also regenerate efficiently under similarly gentle conditions. Therefore, thermodynamically, the hydride material must lie…
The discovery of quasicrystals phases and approximants in Al(rich)-Mn system has revived the interest for complex aluminides containing transition-metal atoms. On one hand, it is now accepted that the Hume-Rothery stabilization plays a…
We present theoretical studies of morphology, stability, and electronic structure of monolayer hexagonal CBN alloys with rich content of h-BN and carbon concentration not exceeding 50 %. Our studies are based on the bond order type of the…
The family of binary compounds composed of magnesium and silicon is rather rich. In addition to the well-known magnesium silicide Mg$_2$Si, other compounds, including MgSi$_2$, Mg$_4$Si$_7$, Mg$_5$Si$_6$, MgSi, and Mg$_9$Si$_5$, have also…
The elastic and magnetic properties, thermodynamical stability, deviation from stoichiometry and order/disorder transformations of phases that are relevant to Be alloys were investigated using density functional theory simulations coupled…
Alloying offers a way to tune many of the properties of the transition metal dichalcogenide (TMD) monolayers. While these systems in many cases have been thoroughly investigated previously, the fundamental understanding of critical…
A model for a monolayer of two types of particles spontaneously forming ordered patterns is studied by a mesoscopic theory and by MC simulations. We assume hard-cores of the same size for both components, short-range attraction long-range…
Despite of some progresses in investigating the roles of the higher-order strain gradients on elastic stabilities of solids, the physical nature on the higher-order elastic instabilities of crystals, especially under extreme strain rates,…
Based on first-principles calculations, we propose that a layered electride Mg2O can serve as an effective substrate, in place of metal substrate, to grow honeycomb borophene (h-borophene). We first confirm the thermodynamic stability of…
Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes…
Three Mo-based transition metal dichalcogenides MoS$_2$, MoSe$_2$ and MoTe$_2$ share at ambient conditions the same structure 2H$_c$, consisting of layers where Mo atoms are surrounded by six chalcogen atoms in trigonal prism coordination.…
Transition metal dichalcogenides (TMDs), particularly monolayer MoS2, have received increased attention in materials science and have been exploited in diverse applications from photonics to catalysis. Defects in TMDs play a crucial role in…
Enhancing the ion conduction in solid electrolytes is critically important for the development of high-performance all-solid-state lithium-ion batteries (LIBs). Lithium thiophosphates are among the most promising solid electrolytes, as they…