相关论文: First Principles Studies of Stacking Fault Energie…

Magnetic MXenes are turning out to be an important family of materials for exploring 2D magnetism. However, investigations into the inter-dependence of layer thickness, stacking patterns and magnetism in these materials, from a microscopic…

The phase stability of fcc and bcc magnetic binary Fe-Cr, Fe-Ni, Cr-Ni alloys and ternary Fe-Cr-Ni alloys is investigated using a combination of density functional theory (DFT), Cluster Expansion (CE) and Magnetic Cluster Expansion (MCE).…

Metallic dopants have the potential to increase the mechanical strength of polycrystalline metals. These elements are expected to aggregate in regions of lower coordination, such as grain boundaries. At the grain boundaries, they can have a…

By devising a novel framework, we present a comprehensive theoretical study of solubilities of alkali (Li, Na, K, Rb, Cs) and alkaline earth (Be, Ca, Sr, Ba) metals in the he boron-rich Mg-B system. The study is based on first-principle…

We present and compare three distinct atomistic models -- based on first principles and semi-empirical approaches -- of the structural and electronic properties of Ge$_{1-x}$Sn$_{x}$ alloys. Density functional theory calculations…

Using first-principles based Density Functional Theory (DFT), we have investigated the structural instabilities in the austenite phases of Mn$_{2}$Ni{\it X} ({\it X}= Al, Ga, In, Sn) magnetic shape memory alloys (MSMA). A complete softening…

First-principles-based materials screening is systematically performed to discover new combinations of chemical elements possibly making shape-memory alloys (SMAs). The B2, D03, and L21 crystal structures are considered as the parent…

Using the density functional theory (DFT) in combination with Boltzmann transport theory, the influence of Mg concentrations (x) doping on the thermoelectric properties of Hg1-xMgxSe ternary alloys was systematically investigated. The…

Ferroics based on transition-metal (TM) substituted SrTiO$_{3}$ have called much attention as magnetism and/or ferroelectricity can be tuned by using cations substitution and defects, strain and/or oxygen deficiency. C. A. Ross et al.…

Tetrahedrite-based ($\textrm{Cu}_{12}\textrm{Sb}_{4}\textrm{S}_{13}$) materials are candidates for good thermoelectric generators due to their intrinsic, very low thermal conductivity and high power factor. One of the current limitations is…

First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…

Grain boundary (GB) segregation of solute atoms plays an important role in the microstructure and macroscopic mechanical properties of materials. The study of GB segregation of solute atoms using computational simulation has become one of…

Based on state-of-the-art density-functional-theory methods we calculate the stacking-fault energy of the paramagnetic random Fe-22.5at.%Mn alloy between 300-800 K. We estimate magnetic thermal excitations by considering longitudinal…

The outstanding mechanical properties of high-manganese steels (HMnS) are a result of their high strain-hardenability. That is facilitated by strong suppression of dynamic recovery, predominant planar glide, and the activation of additional…

Compositionally complex materials (CCMs) present a potential paradigm shift in the design of magnetic materials. These alloys exhibit long-range structural order coupled with limited or no chemical order. As a result, extreme local…

Within the same failure mode, iron has the lowest ideal tensile strength among the transition metals crystallizing in the body-centered cubic structure. Here, we demonstrate that this anomalously low strength of Fe originates partly from…

Magnesium (Mg) and its alloys offer great potential for reducing vehicular mass and energy consumption due to their inherently low densities. Historically, widespread applicability has been limited by low strength properties compared to…

By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…

Recently, altermagnetism (AM) has emerged as a new category of magnetism, alongside conventional antiferromagnetism (AFM) and ferromagnetism (FM). In an AM, superconductivity (SC) is faced with a dilemma that the spin-polarized bands,…

Soft magnetic materials (SMMs) serve in electrical applications and sustainable energy supply, allowing magnetic flux variation in response to changes in applied magnetic field, at low energy loss1. The electrification of transport,…