相关论文: Phase stability and mechanical property trends for…

The work discusses specifics of phase transitions for metastable states of substances. The objects of condensed media physics are primarily equilibrium states of substances with metastable phases viewed as an exception, while the…

Materials with coupled or competing order parameters display highly tunable ground states, where subtle perturbations reveal distinct electronic and magnetic phases. These phases generally are underpinned by complex crystal structures, but…

The Fe14Nd2B-based permanent magnets are technologically sought-after for energy conversion due to their unparalleled high energy product (520 kJ/m3). For such 14:2:1 phases of different compositions, determining the magnetization from the…

A set of Modified Embedded Atom Method (MEAM) potentials for the interactions between Al, Si, Mg, Cu, and Fe was developed from a combination of each element's MEAM potential in order to study metal alloying. Previously published MEAM…

High entropy alloys (HEAs) are multicomponent compounds whose high configurational entropy allows them to solidify into a single phase, with a simple crystal lattice structure. Some HEA's exhibit desirable properties, such as high specific…

Semiflexible polymers are widely used as a paradigm for understanding structural phases in biomolecules including folding of proteins. Here, we compare bead-spring and bead-stick variants of coarse-grained semiflexible polymer models that…

The discovery and optimization of phase-change and shape memory alloys remain a tedious and expensive process. Here a simple computational method is proposed to determine the ideal phase-change material for a given alloy composed of three…

Several layered transition metal borides can now be realized by a simple and general fabrication method [Fokwa et al.,Adv. Mater. 2018, 30, 1704181],inspiring our interest to transition metal borides monolayer. Here, we predict a new…

Twelve two-dimensional group-IV monochalcogenide monolayers (SiS, SiSe, SiTe, GeS, GeSe, GeTe, SnS, SnSe, SnTe, PbS, PbSe, and PbTe) with a buckled honeycomb atomistic structure--belonging to symmetry group P3m1--and an out-of-plane…

The evaluation of phase stabilities of unstable elemental phases is a long-standing problem in the computational assessment of phase diagrams. Here we tackle this problem by explicitly calculating phase diagrams of intermetallic systems…

We investigate the stability of seven inverse bicontinuous cubic phases ($G$, $D$, $P$, $C(P)$, $S$, $I-WP$, $F-RD$) in lipid-water mixtures based on a curvature model of membranes. Lipid monolayers are described by parallel surfaces to…

Using first-principles calculations, the structural, elastic and electronic properties of MoAlB have been investigated for the first time. The optimized lattice constants exhibit fair agreement with the experimental values. The computed…

Two-dimensional (2D) transition metal carbides and nitrides, known as MXenes, possess unique physical and chemical properties, enabling diverse applications in fields ranging from energy storage to communication, catalysis, sensing,…

Despite the rapid pace of computationally and experimentally discovering new two-dimensional layered materials, a general criteria for a given compound to prefer a layered structure over a non-layered one remains unclear. Articulating such…

Phase diagram of strongly interacting matter is discussed within the exactly solvable statistical model of the quark-gluon bags. The model predicts two phases of matter: the hadron gas at a low temperature T and baryonic chemical potential…

Janus transition metal dichalcogenides (JTMDs) monolayers have emerged as a new paradigm to broaden the family of two-dimensional (2D) materials. Despite numerous theoretical predictions of JTMDs, their experimental realization remains…

Prediction of high-$T_{\rm{c}}$ superconductivity in hole-doped Li$_x$BC two decades ago has brought about an extensive effort to synthesize new materials with honeycomb B-C layers, but the thermodynamic stability of Li-B-C compounds…

By virtue of their open network structures and low densities, metal--organic frameworks (MOFs) are soft materials that exhibit elastic instabilities at low applied stresses. The conventional strategy for improving elastic stability is to…

The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…

High-throughput screening of large hypothetical databases of metal-organic frameworks (MOFs) can uncover new materials, but their stability in real-world applications is often unknown. We leverage community knowledge and machine learning…