Related papers: Resolving the Metastable Si-XIII Structure through…
The conflict between stiffness and toughness is a fundamental problem in engineering materials design. However, the systematic discovery of microstructured composites with optimal stiffness-toughness trade-offs has never been demonstrated,…
We present a comprehensive study on the formation of micrometer-sized, textured hexagonal diamond silicon (hd-Si) crystals via nanoindentation followed by annealing. Utilizing advanced characterization techniques such as polarized Raman…
We demonstrate locally coherent heteroepitaxial growth of silicon carbide (SiC) on diamond, a result contrary to current understanding of heterojunctions as the lattice mismatch exceeds $20\%$. High-resolution transmission electron…
A key challenge in performing experiments with microparticles is controlling their adhesion to substrates. For example, levitation of a microparticle initially resting on a surface requires overcoming the surface adhesion forces to deliver…
Silicon offers great promise as a potential anode active material and the optimum alternative to lithium metal in all-solid-state lithium-ion batteries. However, its practical application is limited by severe volume expansion (~300%) during…
Crystal structure prediction (CSP) stands as a powerful tool in materials science, driving the discovery and design of innovative materials. However, existing CSP methods heavily rely on formation enthalpies derived from density functional…
Non-linear absorption phenomena induced by controlled irradiation with a femtosecond laser beam can be used to tailor materials properties within the bulk of substrates. One of the most successful applications of this technique is the…
Metastable materials are abundant in nature and technology, showcasing remarkable properties that inspire innovative materials design. However, traditional crystal structure prediction methods, which rely solely on energetic factors to…
In this article, we study the hierarchical structure of metastability in the reversible inclusion process. We fully characterize the third time scale of metastability subject to any underlying geometry of the system and prove that this is…
Confined microexplosions induced in silicon by powerful ultrashort laser pulses can lead to new Si phases. Some of these have not previously been observed via near-equilibrium compression of silicon. In this study, confocal Raman…
Change in the interatomic spacing of a two-atom system under tension and compression has been modelled by the elastic deformation of atoms. The critical elastic strain of atoms before separation or cracking from tension was estimated by the…
Here, we compare the stabilities of different III-V crystals configurations on stepped Si substrates, with or without anti-phase boundaries, for abrupt and compensated interfaces, using density functional theory. Thermodynamic stability of…
Despite the recent progress on two-dimensional multilayer materials (2DMM) with weak interlayer interactions, the investigation on 2DMM with strong interlayer interactions is far from its sufficiency. Here we report on first-principles…
Although unstable, the Si(337) orientation has been known to appear in diverse experimental situations such as the nanoscale faceting of Si(112), or in the case of miscutting a Si(113) surface. Various models for Si(337) have been proposed…
The structural relaxation of amorphous materials is described as arising from the superposition of elementary processes with varying activation energies. We show that it is possible to obtain the kinetic parameters of these processes from…
We theoretically give an infinite number of metastable crystal structures for the superconducting sulfur hydride H$_{x}$S under pressure. It has been thought that theoretically predicted structures of H$_{2}$S and H$_{3}$S exhibit low and…
Silicon vacancy (VSi) centers in 4H silicon carbide have emerged as a highly promising platform for semiconductor-based quantum technologies, combining excellent spin and optical properties with an industrial-grade, CMOS-compatible…
3D-printed digital materials whose mechanical behavior travels between those from thermoplastic to rubbery polymers have become increasingly important. However, their mechanical functionalities have not been fully exploited due to intrinsic…
The high-pressure behavior of silicon telluride (Si2Te3), a two-dimensional (2D) layered material, was investigated using synchrotron X-ray powder diffraction in a diamond anvil cell to 11.5 GPa coupled with first-principles theory. Si2Te3…
Crystal structure prediction is a central problem of theoretical crystallography and materials science, which until mid-2000s was considered intractable. Several methods, based on either energy landscape exploration$^{1,2}$ or, more…