相关论文: Theory of transformation-mediated twinning
Using the Fundamental-Measure Density Functional Theory, we have studied theoretically the phase behavior of extremely confined mixtures of parallel hard squares in slit geometry. The pore width is chosen such that configurations consisting…
The interaction between edge dislocations and carbon nanotubes (CNTs) embedded into an Al matrix is investigated. Both pristine and Ni-coated CNTs are considered. It is demonstrated that the embedded CNTs lead to a flow stress contribution…
The integration of digital twinning technologies is driving next-generation networks toward new capabilities, allowing operators to thoroughly understand network conditions, efficiently analyze valuable radio data, and innovate applications…
Two-dimensional (2D) transition metal dichalcogenides (TMDCs) have attracted much interest and shown promise in many applications. However, it is challenging to obtain uniform TMDCs with clean surfaces, because of the difficulties in…
Digital twins promise to revolutionize engineering by offering new avenues for optimization, control, and predictive maintenance. We propose a novel framework for simultaneously training the digital twin of an engineering system and an…
Electron doping is an excellent tuning knob to explore different phases of matter in two-dimensional (2D) materials. For example, tuning the Fermi level at a van Hove singularity in twisted bilayer graphene can enhance electron-electron…
The high strength of structural aluminium alloys depends strongly on the controlled precipitation of specific intermetallic phases, whose identity and crystal structure can be difficult to predict. Here, we investigate the Al-Pt system,…
By means of density-functional calculations, we systematically investigated 24 transition metals for possible metastable phases in body-centered tetragonal structure (bct), including face-centered cubic (fcc) and body-centered cubic (bcc)…
Heusler alloys exhibiting magnetic and martensitic transitions enable applications like magnetocaloric refrigeration and actuation based on the magnetic shape memory effect. Their outstanding functional properties depend on low hysteresis…
A Twinning Induced Plasticity (TWIP) steel with a nominal composition of Fe-16.4Mn-0.9C-0.5Si-0.05Nb-0.05V was deformed to an engineering strain of 6\%. The strain around the deformation twins were mapped using the 4D-STEM technique. Strain…
FePt nanoparticles are known to exhibit reduced L1$_0$ order with decreasing particle size. The reduction in order reduces the magnetic anisotropy and the thermal stability of the direction of magnetization of the particle. The phenomenon…
Based on recent experiments, we describe the Mott insulating, but undimerized state of $TiOCl$ using the local-density approximation combined with multi-orbital dynamical mean field theory (LDA+DMFT) for this $3d^{1}$ system.Good agreement…
We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon,…
Carbon nanotubes (CNTs) are well known for their exceptional thermal, mechanical and electrical properties. For many CNT applications it is of the foremost importance to know their frictional properties. However, very little is known about…
Periodically driven optical materials and metamaterials have recently emerged as a promising platform for realizing photonic time crystals (PTCs), which are systems whose optical properties are strongly and periodically modulated on…
The susceptibility to delamination is one of the main concerns in fiber reinforced polymer composites (FRPs). This work demonstrates improvements of 60% in Mode-I fracture toughness after integration of thin (~30 micron), continuous veils…
We conpare predictions of the mean-field theory of supercnductivity for metallic systems on the border of a density instability for cubic and tetragonal lattices. The calculations are based on a parametrisation of an effective interaction…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…
In order to efficiently explore the nearly infinite composition space in multicomponent solid solution alloys, it is important to establish predictive design strategies and use computation-aided methods. In the present work, we demonstrated…
Structural transformations at interfaces are of profound fundamental interest as complex examples of phase transitions in low-dimensional systems. Despite decades of extensive research, no compelling evidence exists for structural…