The influence of pre-strain and temperature on the superior properties exhibited by an Nb nanowire embedded in a NiTi shape memory alloy (SMA) are investigated via molecular dynamics simulations. To this end, a new Nb-Ni-Ti ternary interatomic potential based on the second nearest-neighbor modified embedded-atom method (2NN MEAM) is developed and employed. The origin of the unique phenomena of quasi-linear elasticity, slim hysteresis, and reduction in Young's modulus observed for pre-strained nanowire-SMA composites is uncovered. The results demonstrate the importance of plastic deformation in the embedded Nb nanowires and reveal how the deformation facilitates the just-mentioned, unprecedented phenomena. A simple and straightforwardly obtainable descriptor to correlate and monitor Young's modulus evolution during pre-straining is proposed. Furthermore, our simulations suggest that the desired Young's modulus can be obtained for a wide range of application temperatures through appropriate pre-straining.
This paper reviews the status of molecular dynamics as a method in describing solid-solid phase transitions, and its relationship to continuum approaches. Simulation work done in NiTi and Zr using first principles and semi-empirical potentials is presented. This shows failures of extending equilibrium thermodynamics to the nanoscale, and the crucial importance of system-specific details to the dynamics of martensite formation. The inconsistency between experimental and theoretical crystal structures in NiTi is described, together with its possible resolution in terms of nanoscale effects.
Nanoporous metals or nanofoams are a promising material class that is considered for sensing, actuation, and catalysis. To date, they mostly based on simple noble metals such as nanoporous gold, which exhibit peculiar stress-strain response different from the bulk material. At the same time bulk alloys such as NiTi feature a reversible martensitic phase transition giving rise to interesting shape memory and superelastic effects. Combining the rich mechanics of NiTi with the geometrical features of a nanofoam is expected to improve the mechanical performance of this material. In this atomistic …
Molecular dynamics simulations are performed to provide a detailed understanding of the functional degradation of shape memory alloys at small scale. The origin of the experimentally reported accumulation of plastic deformation and the anomalous sudden increase of the residual strain under cyclic mechanical loading are explained by detailed insights into the relevant atomic scale processes. Our work reveals that the mechanical response of shape-memory-alloy pillars under cyclic compression is significantly influenced by the presence of an amorphous-like surface region as experimentally induced…
An approach is presented for the atomistic study of phonon transport in real dielectric nanowires via Green functions. The formalism is applied to investigate the phonon flow through nanowires coated by an amorphous material. Examples for a simple model system, and for real Si nanowires coated by silica are given. New physical results emerge for these systems, regarding the character of the transition from ballistic to diffusive transport, the low temperature thermal conductance, and the influence of the wire-coating interface on the thermal transport. An efficient treatment of phonon scatteri…
We have developed an efficient scalable kernel method for thermal transport in open systems, with which we have computed the thermal conductance of a junction between bulk silicon and silicon nanowires with diameter up to 10 nm. We have devised scaling laws for transmission and reflection spectra, which allow us to predict the thermal resistance of bulk-nanowire interfaces with larger cross sections than those achievable with atomistic simulations. Our results indicate the characteristic size beyond which atomistic systems can be treated accurately by mesoscopic theories.
Finely Tunable Thermal Expansion of NiTi by Stress-Induced Martensitic Transformation and Thermomechanical Training
Korea Advanced Institute of Science and Technology（韩国科学技术院）；Massachusetts Institute of Technology（麻省理工学院）；Korea University（高丽大学）；Inha University（仁荷大学）；University of Stuttgart（斯图加特大学）
By using non-equilibrium molecular dynamics simulations, we demonstrated that thermal conductivity of Germanium nanowires can be reduced more than 25% at room temperature by atomistic coating. There is a critical coating thickness beyond which thermal conductivity of the coated nanowire is larger than that of the host nanowire. The diameter dependent critical coating thickness and minimum thermal conductivity are explored. Moreover, we found that interface roughness can induce further reduction of thermal conductivity in coated nanowires. From the vibrational eigen-mode analysis, it is found t…
Networks of silicon nanowires possess intriguing electronic properties surpassing the predictions based on quantum confinement of individual nanowires. Employing large-scale atomistic pseudopotential computations, as yet unexplored branched nanostructures are investigated in the subsystem level, as well as in full assembly. The end product is a simple but versatile expression for the bandgap and band edge alignments of multiply-crossing Si nanowires for various diameters, number of crossings, and wire orientations. Further progress along this line can potentially topple the bottom-up approach …
Utilizing atomistic lattice dynamics and scattering theory, we study thermal transport in nanodevices made of 10 nm thick silicon nanowires, from 10 to 100 nm long, sandwiched between two bulk reservoirs. We find that thermal transport in devices differs significantly from that of suspended extended nanowires, due to phonon scattering at the contact interfaces. We show that thermal conductance and the phonon transport regime can be tuned from ballistic to diffusive by varying the surface roughness of the nanowires and their length. In devices containing short crystalline wires phonon tunneling…
Phonon dispersions in <100> silicon nanowires (SiNW) are modeled using a Modified Valence Force Field (MVFF) method based on atomistic force constants. The model replicates the bulk Si phonon dispersion very well. In SiNWs, apart from four acoustic like branches, a lot of flat branches appear indicating strong phonon confinement in these nanowires and strongly affecting their lattice properties. The sound velocity (Vsnd) and the lattice thermal conductance (kl) decrease as the wire cross-section size is reduced whereas the specific heat (Cv) increases due to increased phonon confinement and su…
In the present work, we have investigated the quantum transport in n Si junction less nanowire field effect transistors using 3 D, full band atomistic sp3d5s spin orbital coupled tight binding method. We have investigated the IDS VGS transfer characteristics, IDS VDS output characteristics, ON current, OFF current leakage, subthreshold swing and energy position resolved electron density spectrum Gn x, E in n Si junction less nanowire field effect transistors. We also study IDS VGS transfer characteristics with variation of High K gate materials. Quantum mechanical simulation is performed on th…
Bimetallic nanoalloys such as nanoparticles and nanowires are attracting significant attention due to their vast potential applications such as in catalysis and nanoelectronics. Notably, Pd-Pt nanoparticles/nanowires are being widely recognized as catalysts and hydrogen sensors. Compared to unary systems, alloys present more structural complexity with various compositional configurations. Therefore, it is important to understand energetically preferred atomic structures of bimetallic nanoalloys. In this study, we performed a series of simulated annealing Monte Carlo simulations to predict the …
Vapor-liquid-solid (VLS) route and its variants are routinely used for scalable synthesis of semiconducting nanowires yet the fundamental growth processes remain unknown. Here, we employ atomic-scale computations based on model potentials to study the stability and growth of gold-catalyzed silicon nanowires (SiNWs). Equilibrium studies uncover segregation at the solid-like surface of the catalyst particle, a liquid AuSi droplet, and a silicon-rich droplet-nanowire interface enveloped by heterogeneous truncating facets. Supersaturation of the droplets leads to rapid 1D growth on the truncating …
The ballistic performance of electron transport in nanowire transistors is examined using a 10 orbital sp3d5s* atomistic tight-binding model for the description of the electronic structure, and the top-of-the-barrier semiclassical ballistic model for calculation of the transport properties of the transistors. The dispersion is self consistently computed with a 2D Poisson solution for the electrostatic potential in the cross section of the wire. The effective mass of the nanowire changes significantly from the bulk value under strong quantization, and effects such as valley splitting strongly l…
Starting from a particle system with short-range interactions, we derive a continuum model for the bending, torsion, and brittle fracture of inextensible rods moving in three-dimensional space. As the number of particles tends to infinity, it is assumed that the rod's thickness is of the same order as the interatomic distance. Fracture energy in the $Γ$-limit is expressed by an implicit cell formula, which covers different modes of fracture, including (complete) cracks, folds and torsional cracks. In special cases, the cell formula can be significantly simplified. Our approach applies e.g. to …
Using an approximate time-dependent density functional theory method, we calculate the absorption and luminescence spectra for hydrogen passivated silicon nanoscale structures with large aspect ratio. The effect of electron confinement in axial and radial directions is systematically investigated. Excited state relaxation leads to significant Stokes shifts for short nanorods with lengths less than 2 nm, but has little effect on the luminescence intensity. The formation of self-trapped excitons is likewise observed for short nanostructures only; longer wires exhibit fully delocalized excitons w…
Low dimensional materials provide the possibility of improved thermoelectric performance due to the additional length scale degree of freedom for engineering their electronic and thermal properties. As a result of suppressed phonon conduction, large improvements on the thermoelectric figure of merit, ZT, have been recently reported in nanostructures, compared to the raw materials' ZT values. In addition, low dimensionality can improve a device's power factor, offering an additional enhancement in ZT. In this work the atomistic sp3d5s*-spin-orbit-coupled tight-binding model is used to calculate…
A simulation framework that couples atomistic electronic structures to Boltzmann transport formalism is developed and applied to calculate the transport characteristics of thin silicon nanowires (NWs) up to 12nm in diameter. The sp3d5s*-spin-orbit-coupled atomistic tight-binding (TB) model is used for the electronic structure calculation. Linearized Boltzmann transport theory is applied, including carrier scattering by phonons, surface roughness (SRS), and impurities. We present a comprehensive investigation of the low-field mobility in silicon NWs considering: i) n- and p-type NWs, ii) [100],…
The mechanical properties of Cadmium Selenide (CdSe) nanowire is an emerging issue due to its application in semiconductor and optoelectronics industries. In this paper, we conducted molecular dynamics (MD) simulations to investigate the temperature-dependent mechanical properties and failure behavior of Zinc-Blende (ZB) CdSe nanowire under uniaxial tensile deformation. We employed Stillinger-Weber (SW) potential to describe the inter-atomic interactions. The effect of variation of temperatures (100 K-600 K), sizes, and crystal orientation on the tensile response of the CdSe nanowires is inves…
Molecular dynamics simulations have been performed to understand the influence of temperature on the tensile deformation and fracture behavior of $<$111$>$ BCC Fe nanowires. The simulations have been carried out at different temperatures in the range 10-1000 K employing a constant strain rate of $1\times$ $10^8$ $s^{-1}$. The results indicate that at low temperatures (10-375 K), the nanowires yield through the nucleation of a sharp crack and fails in brittle manner. On the other hand, nucleation of multiple 1/2$<$111$>$ dislocations at yielding followed by significant plastic deformation leadi…
In this work we theoretically explore the effect of dimensionality on the thermoelectric power factor of InAs nanowires by coupling atomistic tight-binding calculations to the Linearized Boltzmann transport formalism. We consider nanowires with diameters from 40nm (bulk-like) down to 3nm (1D), which allows for the proper exploration of the power factor within a unified large-scale atomistic description across a large diameter range. We find that as the diameter of the nanowires is reduced below d < 10 nm, the Seebeck coefficient increases substantially, a consequence of strong subband quantiza…
Hard-sphere model of the B2 to B19' phase transformation, and its application to predict the B19' structure in NiTi alloys and the B19 structures in other binary alloys
Functionally graded materials (FGM) eliminate the stress singularity in the interface between two different materials and therefore have a wide range of applications in high temperature environments such as engines, nuclear reactors, spacecrafts etc. Therefore, it is essential to study the mechanical properties of different FGM materials. This paper aims at establishing a method for modelling FGMs in molecular dynamics (MD) to get a better insight of their mechanical properties. In this study, the mechanical characteristics of Cu-Ni FGM nanowires (NW) under uniaxial loading have been investiga…
We present a study of the elongation and rupture of gold-silver alloy nanowires. Atomistic details of the evolution were derived from time-resolved atomic resolution transmission electron microscopy and molecular dynamics simulations. The results show the occurrence of gold enrichment at the nanojunction region, leading to a gold-like structural behavior even for alloys with minor gold content. Our observations have also revealed the formation of mixed (Au and Ag) linear atomic chains.
We have analyzed the atomic arrangements and quantum conductance of silver nanowires generated by mechanical elongation. The surface properties of Ag induce unexpected structural properties, as for example, predominance of high aspect ratio rod-like wires. The structural behavior was used to understand the Ag quantum conductance data and the proposed correlation was confirmed by means of theoretical calculations. These results emphasize that the conductance of metal point contacts is determined by the preferred atomic structures and, that atomistic descriptions are essential to interpret the q…
In this paper, we study the morphologic interaction between graphene and Si nanowires on a SiO2 substrate, using molecular mechanics simulations. Two cases are considered: 1) a graphene nanoribbon intercalated by a single Si nanowire on a SiO2 substrate and 2) a blanket graphene flake intercalated by an array of Si nanowires evenly patterned in parallel on a SiO2 substrate. Various graphene morphologies emerge from the simulation results of these two cases, which are shown to depend on both geometric parameters (e.g., graphene nanoribbon width, nanowire diameter, and nanowire spacing) and mate…
We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si <001> nanowires. The nanowires are taken to have predominantly {100} surfaces, with small {110} facets according to the Wulff shape. The Young's modulus, the equilibrium length and the constrained residual stress of a series of prismatic beams of differing sizes are found to have size dependences that scale like the surface area to volume ratio for all but the smallest beam. The results are compared with a continuum model and the resu…
The atomistic mechanisms during lithiation and delithiation of amorphous Si nanowires ($a$-SiNW) have been investigated over cycles by molecular dynamics simulations. First, the Modified Embedded Atom Method (MEAM) potential from Cui et al. [J. Power Sources. 2012, (207) 150] has been further optimized on static (Li$_x$Si alloy phases and point defect energies) and on dynamic properties (Li diffusion) to reproduce the lithiation of small crystalline Si nanowires calculated at the {\it ab initio} level. The lithiation of $a$-SiNW reveals a two-phase process of lithiation with a larger diffusion…
The vapor-liquid-solid (VLS) method is considered a plausible technique for synthesizing germanium (Ge) nanostructures (e.g. nanowires), which have a broad range of applications due to their unique electronic properties and intrinsic compatibility with silicon. However, crystallization failures and material defects are still frequently observed in VLS processes, with insufficient understanding of their underlying mechanisms due to instrumental limitations for high-resolution in-situ characterizations. Employing an accurate interatomic potential well fitted to the gold-germanium (Au-Ge) phase d…
Molecular dynamics simulations show that coherent precipitates can significantly affect the properties of martensitic transformations in Ni$_{63}$Al$_{37}$ alloys. The precipitates, consisting of non-martensitic Ni$_{50}$Al$_{50}$, modify the free energy landscape that governs the phase transformation and result in a significant reduction of the thermal hysteresis, at comparably minor expense of transformation strain, and modification of transformation temperatures. Importantly, this paper shows that free energy landscape engineering is possible with nanostructures potentially accessible throu…
