QCDFT is a multiscale modeling approach that can simulate multi-million atoms effectively via density functional theory (DFT). The method is based on the framework of quasicontinuum (QC) approach with DFT as its sole energetics formulation. The local QC energy is calculated by DFT with Cauchy-Born hypothesis and the nonlocal QC energy is determined by a self-consistent embedding approach, which couples nonlocal QC atoms to the vertices of the finite-elements at the local QC region. The QCDFT method is applied to a nanoindentation study of an Al thin film in the presence and absence of Mg impurities. The results show that the randomly distributed Mg impurities can significantly increase the ideal and yield strength of the Al thin film.
Electric field dependent mechanical properties of relaxor ferroelectric material Pb(Mn1/3Nb2/3)O3-PbTiO3 are investigated with the nanoindentation technique. Giant electric-field-tunable apparent elastic modulus (up to -39%), hardness (-9% to 20%) and energy dissipation (up to -13%) are reported. Based on experimental data, a characterization method of electromechanical coupled nanoindentation is proposed. In this method, an electric field tunable scaling relationship among elastic modulus, hardness and indentation work for ferroelectric materials can be determined. In addition, this method ca…
Nano/micro-scale mechanical properties of multiferroic materials can be controlled by the external magnetic or electric field due to the coupling interaction. For the first time, a modularized multi-field nanoindentation apparatus for carrying out testing on materials in external magnetostatic/electrostatic field is constructed. Technical issues, such as the application of magnetic/electric field and the processes to diminish the interference between external fields and the other parts of the apparatus, are addressed. Tests on calibration specimen indicate the feasibility of the apparatus. The…
Celitement is a new type of cement that is based on hydraulic calcium-hydrosilicate (hCHS) that possesses a potential for minimizing the ratio C/S from above 3 in OPC down to 1, which significantly reduces the amount of CO$_2$ released during processing. The reaction kinetics of hCHS differs from that of classical clinker phases due to the presence of highly reactive silicate species, which involve silanol groups instead of pure calcium silicates and aluminates and aluminoferrites. In contrast to Portland cement, no calcium hydroxide is formed during hydration, which otherwise regulates the Ca…
Nanoindentation, a common technique for probing the mechanical properties of crystalline materials, exhibits both surface and bulk-dominated responses that are linked to the parent crystal's elasticity and plasticity. For FCC crystals, the nanoindentation response is primarily controlled by the indented-grain's crystalline orientation and dislocation density. However, the indentation properties, such as hardness, have ambiguous significance at the nanoscale due to tip-specific size effects. Through extensive discrete dislocation dynamics simulations of flat-punch nanoindentation on FCC single …
The yield surface in crystal plasticity can be approached from various directions during mechanical loading. We consider the competition between nanoindentation and tensile loading towards plastic yielding. For this purpose, we develop a two-dimensional discrete dislocation model that is then utilized to investigate the hardness and pop-in event statistics during nanoindentation of single crystal under tensile pre-stress. Indentation is performed by using cylindrical (circular in 2D) indentation with varying radius and under both displacement and load control. Tensile in-plane stress, varying …
We report on "graphene-like" mechanical exfoliation of single-crystal Bi2Te3 films and thermoelectric characterization of the stacks of such films. Thermal conductivity of the resulting "pseudo-superlattices" was measured by the "hot disk" and "laser flash" techniques. The room-temperature in-plane (cross-plane) thermal conductivity of the stacks decreases by a factor of ~2.4 (3.5) as compared to bulk. The thermal conductivity reduction with preserved electrical properties leads to strong increase in the thermoelectric figure of merit. It is suggested that the film thinning to few-quintuples a…
Determining the electronic properties of nanoscopic, low-dimensional materials free of external influences is key to discovery and understanding of new physical phenomena. An example is the suspension of graphene, which has allowed access to their intrinsic charge transport properties. Furthermore, suspending thin films enables their application as membranes, sensors, or resonators, as has been explored extensively. While the suspension of covalently-bound, electronically-active thin films is well established, semiconducting thin films composed of functional molecules only held together by van…
Actuation and control of motion in micro-mechanical systems are technological challenges, since they are accompanied by mechanical friction and wear, principal and well known sources of device lifetime reduction. In this theoretical work we propose a non-contact motion control technique based on the introduction of a tunable magnetic interaction. The latter is realized by coating two non-touching sliding bodies with ferromagnetic films. The resulting dynamics is determined by shape, size and ordering of magnetic domains arising in the films below the Curie temperature. We demonstrate that the …
A comment on the recent paper of R Manica, J N Connor, L Y Clasohm, S L Carnie, R G Horn, D Y C Chan, Transient response of a wetting film to mechanical and electrical perturbations, Langmuir 2008, 24, 1381.
The functionalized graphene sheets (FGS)-polyacrylamide (PAM) composite films have been prepared by solution cast technique. The FGS have been synthesized by thermal exfoliation of graphite oxide. Several composites with different weight % (between 0 to 25 wt %) of FGS loading in PAM have been prepared and characterized by XRD, SEM, TEM and FTIR spectroscopy. FTIR analysis revealed the existence of the amide linkage (-NHC= O) between the polymer chain and oxygenated graphene sheets. The electrical and mechanical properties of FGS-PAM composite films have been studied by employing low temperatu…
The mechanical properties of nanoconfined water layers are still poorly understood and continue to create considerable controversy, despite their importance for biology and nanotechnology. Here, we report on dynamic nanomechanical measurements of water films compressed down to a few single molecular layers. We show that the mechanical properties of nanoconfined water layers change dramatically with their dynamic state. In particular, we observed a sharp transition from viscous to elastic response even at extremely slow compression rates, indicating that mechanical relaxation times increase dra…
Porous polymeric covalent organic frameworks (COFs) have been under intense synthetic investigation with over 100 unique structural motifs known. In order to realize the true potential of these materials, converting the powders into thin films with strict control of thickness and morphology is necessary and accomplished through techniques including interfacial synthesis, chemical exfoliation and mechanical delamination. Recent progress in the construction and tailored properties of thin film COFs are highlighted in this review, addressing mechanical properties as well as application-focused pr…
For terahertz (THz) wave applications, tunable and rapid modulation is highly required. When studied by means of optical pump-terahertz probe spectroscopy, single-walled carbon nanotubes (SWCNTs) thin films demonstrated ultrafast carrier recombination lifetimes with a high relative change in the signal under optical excitation, making them promising candidates for high-speed modulators. Here, combination of SWCNTthin films and stretchable substrates facilitated studies of the SWCNT mechanical properties under strain,and enabled the development of a new type of an opto-mechanical modulator. By …
We show that highly confined superfluid films are extremely nonlinear mechanical resonators, offering the prospect to realize a mechanical qubit. Specifically, we consider third-sound surface waves, with nonlinearities introduced by the van der Waals interaction with the substrate. Confining these waves to a disk, we derive analytic expressions for the cubic and quartic nonlinearities and determine the resonance frequency shifts they introduce. We predict single-phonon shifts that are three orders of magnitude larger than in current state-of-the-art nonlinear resonators. Combined with the exqu…
We realize squeeze film pressure sensors using suspended, high mechanical quality silicon nitride membranes forming few-micron gap sandwiches. The effects of air pressure on the mechanical vibrations of the membranes are investigated in the range 10^-3-50 mbar and the intermembrane coupling induced by the gas is discussed in light of a squeeze film coupled-oscillator model. The high responsivity (several kHz/mbar) and the sub-pascal sensitivity of such simple pressure sensors are attractive for absolute and direct pressure measurements in rarefied air or high vacuum environments.
