相关论文: Computational Search for Novel Hard Chromium-Based…
In recent years, many new materials have been developed and prepared to improve the performance of light-harvesting technologies and to develop new and attractive applications. The problem of stability of long-term operation of various…
Uranium borides are promising candidate fuel forms for use in advanced nuclear reactors due to their high thermal conductivity and potential for dual use as both fuel and burnable absorber materials. In this work, uranium tetraboride…
Magnetic semiconductors may soon improve the energy efficiency of computers, but materials exhibiting these dual properties remain underexplored. Here, we report the computational prediction and realization of a new magnetic and…
Although two-dimensional transition metal carbides and nitrides (MXenes) have fantastic physical and chemical properties as well as wide applications, it remains challenging to produce stable MXenes due to their rapid structural…
The lithium-carbon binary system possesses a broad range of chemical compounds, which exhibit fascinating chemical bonding characteristics that give rise diverse and technologically important properties. While lithium carbides with various…
One of the common features of unconventional, magnetically mediated superconductivity as found in the heavy-fermions, high-transition-temperature (high-Tc) cuprates, and iron pnictides superconductors is that the superconductivity emerges…
In this paper, we present results on magnetization properties of boron nitride-carbon (BN-C) and boron carbide-carbon (B4C-C) granular mixtures. The temperature-dependent magnetization for field-cooled during cooling and field-cooled during…
Theoretical studies predicted possible superconductivity in electron-doped chromium pnictides isostructural to their iron counterparts. Here, we report the synthesis and characterization of a new ZrCuSiAs-type Cr-based compound ThCrAsN, as…
Chalcogenide phase-change materials (PCMs) are one of the most mature candidates for next-generation memory technology. Recently, CrGeTe3 (CrGT) emerged as a promising PCM due to its enhanced amorphous stability and fast crystallization for…
A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials…
Based on the different covalent versus ionic chemical bonding and isoelectronic rutile CrO2, CrNF is proposed starting from ordered rutile derivative structures subjected to full geometry optimizations. The ground state structure defined…
Metastable cation-disordered compounds have greatly expanded the synthesizable compositions of solid-state materials and drawn sharp attention among battery electrochemists. While such a strategy has been very successful in a few well-known…
By means of first-principles calculations, the structural stability, mechanical properties and electronic structure of the newly synthesized incompressible Re2C, Re2N, Re3N and an analogous compound Re3C have been investigated. Our results…
The crystal structure and chemical bonding of magnetron-sputtering deposited nickel carbide Ni$_{1-x}$C$_{x}$ (0.05$\leq$x$\leq$0.62) thin films have been investigated by high-resolution X-ray diffraction, transmission electron microscopy,…
Carbon nitride compounds have emerged recently as a prominent member of 2D materials beyond graphene. The experimental realizations of 2D graphitic carbon nitride g-C$_3$N$_4$, nitrogenated holey grahpene C$_2$N, polyaniline C$_3$N have…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
The transformation pathway in high-pressure solid nitrogen from N$_2$ molecular state to polymeric cg-N phase was investigated by means of \textit{ab initio} molecular dynamics and metadynamics simulations. In our study, we observed a…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
Recent research on compressed binary hydrides have unveiled the potential for achieving superconductivity at near-room-temperature. Nevertheless, the available decision-making procedures standing behind the selection of constituent elements…
Boron carbonitride (BxCyNz) represents an interesting family of materials containing all light elements and two dimensional graphene like hybrid layers. Although rich literature exists on this peculiar material in chemically processed form,…