Related papers: Deforming Diamond
We apply our deformation theory of periodic bar-and-joint frameworks to tetrahedral crystal structures. The deformation space is investigated in detail for frameworks modelled on quartz, cristobalite and tridymite.
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
Periodic frameworks with crystallographic symmetry are investigated from the perspective of a general deformation theory of periodic bar-and-joint structures in $R^d$. It is shown that natural parametrizations provide affine section…
In mathematical crystallography and computational materials science, it is important to infer flexibility properties of framework materials from their geometric representation. We study combinatorial, geometric and kinematic properties for…
When flat or on a firm mechanical substrate, the atomic composition and atomistic structure of two-dimensional crystals dictate their chemical, electronic, optical, and mechanical properties. These properties change when the two-dimensional…
Soft matters whose constituents are deformable are ubiquitous in nature especially in biological systems-including cells and their organelles-as well as in foams and emulsions. The capacity for deformation in these soft materials gives rise…
The high mechanical strength and excellent flexibility of 2D materials such as graphene are some of their most important properties [1]. Good flexibility is key for exploiting 2D materials in many emerging technologies, such as wearable…
A one-parameter deformation of a periodic bar-and-joint framework is expansive when all distances between joints increase or stay the same. In dimension two, expansive behavior can be fully explained through our theory of periodic…
In the presented work, the features of mechanical stiffness of carbon nanoparticles (nanodiamonds and fullerenes) in a wide range of sizes are considered. The enhancement of nanodiamonds stiffness (comparing to bulk diamond) is studied and…
We study theoretically the equilibrium structure, as well as the response under external load, of characteristic carbon-based materials. The materials considered include diamond, amorphous carbon (a-C), ``amorphous diamond'' and…
Boron-doped diamond crystals (BDD, C$_{1-x}$B$_{x}$) exhibit exceptional mechanical strength, electronic tunability, and resistance to radiation damage. This makes them promising materials for use in gamma-ray crystal-based light sources.…
Diamondoids are a unique form of carbon nanostructure best described as hydrogen-terminated diamond molecules. Their diamond-cage structures and tetrahedral sp3 hybrid bonding create new possibilities for tuning electronic band gaps,…
This paper was motivated by the articles "Same or different - that is the question" in CrystEngComm (July 2020) and "Change to the definition of a crystal" in the IUCr newsletter (June 2021). Experimental approaches to crystal comparisons…
The electronic structure and dielectric properties of the diamond, body centered cubic diamond (bc8), and hexagonal diamond (lonsdaleite) phases of carbon are computed using density functional theory and many-body perturbation theory with…
On the basis of ab-initio simulations, the value of strength of interatomic bonds in one-, two- and three-dimensional carbon crystals is obtained. It is shown that decreasing in dimensionality of crystal gives rise to nearly linear increase…
We introduce a computational approach to estimate the hardness and stiffness of diamond surfaces and nanoparticles by studying their elastic response to atomic nanoindentation. Results of our ab initio density functional calculations…
Ultra-nanocrystalline diamond is a polycrystalline material, having crystalline diamond grains of sizes in the nanometer regime. We study the structure and mechanical properties of this material as a function of the average grain size,…
Materials adopting the diamond structure possess useful properties in atomic and colloidal systems, and are a popular target for synthesis in colloids where a photonic band gap is possible. The desirable photonic properties of the diamond…
Soft matter systems are common in nature and make up nearly all the essential components necessary for life, from cells to the organelles within those cells. The ability of these soft materials to deform is crucial for the proper…
The structural and elastic properties of diamond nanocomposites and ultrananocrystalline diamond films (UNCD) are investigated using both empirical potentials and tight binding schemes. We find that both materials are extremely hard, but…