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Articles 391 - 420 of 541

Full-Text Articles in Nanoscience and Nanotechnology

Complex Martensitic Nanostructure In Zr Nanowires: A Molecular Dynamics Study, Alexander Thompson, Alejandro Strachan Feb 2010

Complex Martensitic Nanostructure In Zr Nanowires: A Molecular Dynamics Study, Alexander Thompson, Alejandro Strachan

Birck and NCN Publications

We use molecular dynamics to characterize the martensitic nanostructure that develops when bcc Zr nanowires are cooled down and transform to hcp (martensite). We find that size has a strong effect on nanostructure and even very small wires (a few nanometers in diameter) exhibit complex, multidomain structures with large internal strains (up to similar to 6%). Long and thin wires result in domains coexisting along their axes while those with small aspect ratios exhibit coexistence of domains within their cross-section. We also that find regions of fcc Zr that develop to bridge neighboring hcp domains.

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Scanning Tunneling Microscope Study Of Striated Carbon Ridges In Few-Layer Epitaxial Graphene Formed On 4h-Silicon Carbide (0001), Sara E. Harrison, Michael A. Capano, R. Reifenberger Feb 2010

Scanning Tunneling Microscope Study Of Striated Carbon Ridges In Few-Layer Epitaxial Graphene Formed On 4h-Silicon Carbide (0001), Sara E. Harrison, Michael A. Capano, R. Reifenberger

Birck and NCN Publications

Atomically resolved scanning tunneling microscope images of carbon ridge defects found in few-layer graphene formed on the C-face (0001) of 4H-silicon carbide reveal a striated exterior surface formed from out-of-plane distortions of the hexagonal graphene lattice. While ridge formation is likely explained by compressive in-plane stresses coupled with the small values of the bending modulus for few-layer graphene, the striated structure along the ridges argues for a localized unidirectional stress in the material directed along the ridge length.

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Charge-Pumping Characterization Of Interface Traps In Al2o3/In0.75ga0.25as Metal-Oxide-Semiconductor Field-Effect Transistors, W Wang, J. Deng, Jc M. Hwang, Y Xuan, P. D. Ye Feb 2010

Charge-Pumping Characterization Of Interface Traps In Al2o3/In0.75ga0.25as Metal-Oxide-Semiconductor Field-Effect Transistors, W Wang, J. Deng, Jc M. Hwang, Y Xuan, P. D. Ye

Birck and NCN Publications

Charge pumping was used to characterize the interface traps between Al2O3 and In0.75Ga0.25As in an n-channel inversion-mode metal-oxide-semiconductor field-effect transistor (MOSFET). By analyzing the charge pumped under gate voltage pulses of different rise and fall times, the interface trap density was extracted across the band gap of In0.75Ga0.25As. The interface trap density was found to be 4x10(12) cm(-2) eV(-1) near the conduction band and to peak at 3x10(13) cm(-2) eV(-1) mid-gap. The result helps explain the promising on-state performance of the Al2O3/In0.75Ga0.25As MOSFET and the need to further improve the interface so that its off-state performance can be on par …

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Exact Calculation Of Entanglement In A 19-Site Two-Dimensional Spin System, Qing Xu, Sabre Kais, Maxim Naumov, Ahmed Sameh Feb 2010

Exact Calculation Of Entanglement In A 19-Site Two-Dimensional Spin System, Qing Xu, Sabre Kais, Maxim Naumov, Ahmed Sameh

Birck and NCN Publications

Using the trace minimization algorithm, we carried out an exact calculation of entanglement in a 19-site two-dimensional transverse Ising model. This model consists of a set of localized spin-1/2 particles in a two-dimensional triangular lattice coupled through exchange interaction J and subject to an external magnetic field of strength h. We demonstrate, for such a class of two-dimensional magnetic systems, that entanglement can be controlled and tuned by varying the parameter lambda = h/J in the Hamiltonian and by introducing impurities into the systems. Examining the derivative of the concurrence as a function of lambda shows that the system exhibits …

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Band Offsets Of Al2o3/Inxga1-Xas (X=0.53 And 0.75) And The Effects Of Postdeposition Annealing, N V. Nguyen, M Xu, O A. Kirillov, P. D. Ye, C Wang, K Cheung, J S. Suehle Feb 2010

Band Offsets Of Al2o3/Inxga1-Xas (X=0.53 And 0.75) And The Effects Of Postdeposition Annealing, N V. Nguyen, M Xu, O A. Kirillov, P. D. Ye, C Wang, K Cheung, J S. Suehle

Birck and NCN Publications

Band offsets at the interfaces of InxGa1-xAs/Al2O3/Al where x=0.53 and 0.75 were determined by internal photoemission and spectroscopic ellipsometry. The photoemission energy threshold at the InxGa1-xAs/Al2O3 interface was found to be insensitive to the indium composition but shifted to a lower energy after a postdeposition annealing at high temperatures. Subthreshold electron photoemission was also observed for the annealed sample and was attributed to interfacial layer formation during the annealing process.

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Large-Scale Graphitic Thin Films Synthesized On Ni And Transferred To Insulators: Structural And Electronic Properties, Helin Cao, Qingkai Yu, Robert Colby, Deepak Pandey, C S. Park, Jie Lian, Dmitry Zemlyanov, Isaac Childres, V. P. Drachev, E A. Stach, Muhammad Hussain, Hao Li, Steven S. Pei, Yong P. Chen Feb 2010

Large-Scale Graphitic Thin Films Synthesized On Ni And Transferred To Insulators: Structural And Electronic Properties, Helin Cao, Qingkai Yu, Robert Colby, Deepak Pandey, C S. Park, Jie Lian, Dmitry Zemlyanov, Isaac Childres, V. P. Drachev, E A. Stach, Muhammad Hussain, Hao Li, Steven S. Pei, Yong P. Chen

Birck and NCN Publications

We present a comprehensive study of the structural and electronic properties of ultrathin films containing graphene layers synthesized by chemical vapor deposition based surface segregation on polycrystalline Ni foils then transferred onto insulating SiO2/Si substrates. Films of size up to several mm's have been synthesized. Structural characterizations by atomic force microscopy, scanning tunneling microscopy, cross-sectional transmission electron microscopy (XTEM), and Raman spectroscopy confirm that such large-scale graphitic thin films (GTF) contain both thick graphite regions and thin regions of few-layer graphene. The films also contain many wrinkles, with sharply-bent tips and dislocations revealed by XTEM, yielding insights on the growth …

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Bdf-Like Methods For Nonlinear Dynamic Analysis, S. Dong Jan 2010

Bdf-Like Methods For Nonlinear Dynamic Analysis, S. Dong

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

We present several time integration algorithms of second-order accuracy that are numerically simple and effective for nonlinear elastodynamic problems. These algorithms are based on a general four-step scheme that has a resemblance to the backward differentiation formulas. We also present an extension to the composite strategy of the Bathe method. Appropriate values for the algorithmic parameters are determined based on considerations of stability and dissipativity, and less dissipative members of each algorithm have been identified. We demonstrate the convergence characteristics of the proposed algorithms with a nonlinear dynamic problem having analytic solutions, and test these algorithms with several three-dimensional nonlinear …

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Quantum Approach To Electronic Noise Calculations In The Presence Of Electron-Phonon Interactions, Hong-Hyun Park, Gerhard Klimeck Jan 2010

Quantum Approach To Electronic Noise Calculations In The Presence Of Electron-Phonon Interactions, Hong-Hyun Park, Gerhard Klimeck

Birck and NCN Publications

A quantum-mechanical approach to the calculation of electronic noise for nanoscale devices is presented. This method is based on the nonequilibrium Green’s-function formalism with electron-phonon scattering mechanisms and takes the effects of the Pauli exclusion principle and the long-range Coulomb interactions into account. As examples the drain current noise characteristics of silicon nanowire transistors at room temperature are simulated. The drain current noise in the saturation regime is primarily shot-noise dominant but is suppressed for higher gate biases due to the electron-electron correlation in the channel region. The role of electron-phonon interactions on noise, the transition from thermal to shot …

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Accurate Force Spectroscopy In Tapping Mode Atomic Force Microscopy In Liquids, Xin Xu, John Melcher, Arvind Raman Jan 2010

Accurate Force Spectroscopy In Tapping Mode Atomic Force Microscopy In Liquids, Xin Xu, John Melcher, Arvind Raman

Birck and NCN Publications

Existing force spectroscopy methods in tapping mode atomic force microscopy (AFM) such as higher harmonic inversion [M. Stark, R. W. Stark, W. M. Heckl, and R. Guckenberger, Proc. Natl. Acad. Sci. U. S. A. 99, 8473 (2002)] or scanning probe acceleration microscopy [J. Legleiter, M. Park, B. Cusick, and T. Kowalewski, Proc. Natl. Acad. Sci. U. S. A. 103, 4813 (2006)] or integral relations [M. Lee and W. Jhe, Phys. Rev. Lett. 97, 036104 (2006); S. Hu and A. Raman, Nanotechnology 19, 375704 (2008); H. Holscher, Appl. Phys. Lett. 89, 123109 (2006); A. J. Katan, Nanotechnology 20, 165703 (2009)] require …

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Molecular Modulation Of Schottky Barrier Height In Metal-Molecule-Silicon Diodes: Capacitance And Simulation Results, Adina Scott, Chad Risko, Nicholas Valley, Mark A. Ratner, David B. Janes Jan 2010

Molecular Modulation Of Schottky Barrier Height In Metal-Molecule-Silicon Diodes: Capacitance And Simulation Results, Adina Scott, Chad Risko, Nicholas Valley, Mark A. Ratner, David B. Janes

Birck and NCN Publications

There is considerable current interest in using molecular materials to influence the surface potential of semiconductor devices for nanoelectronic and sensing applications. We present experimental capacitance-voltage results showing that systematic Schottky barrier height modulation can be achieved using dipolar molecular layers in gold-molecule-silicon devices. A computational methodology that combines quantum chemistry and traditional electrostatic calculations is used to explore various physical effects that can influence barrier heights in such systems. Nonidealities such as silicon surface states can influence both the potential profile within the device and the validity of the extracted barrier height. Our devices exhibit low surface state densities, …

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On Landauer Versus Boltzmann And Full Band Versus Effective Mass Evaluation Of Thermoelectric Transport Coefficients, Changwook Jeong, Raseong Kim, Mathieu Luisier, Supriyo Datta, Mark S. Lundstrom Jan 2010

On Landauer Versus Boltzmann And Full Band Versus Effective Mass Evaluation Of Thermoelectric Transport Coefficients, Changwook Jeong, Raseong Kim, Mathieu Luisier, Supriyo Datta, Mark S. Lundstrom

Birck and NCN Publications

Using a full band description of electronic bandstructure, the Landauer approach to diffusive transport is mathematically related to the solution of the Boltzmann transport equation, and expressions for the thermoelectric parameters in both formalisms are presented. Quantum mechanical and semiclassical techniques to obtain from a full description of the bandstructure, E(k), the density of modes in the Landauer approach or the transport distribution in the Boltzmann solution are compared and thermoelectric transport coefficients are evaluated. Several example calculations for representative bulk materials are presented and the full band results are related to the more common effective mass formalism. Finally, given …

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Theory Of ‘Selectivity’ Of Label-Free Nanobiosensors – A Geometro-Physical Perspective, Pradeep R. Nair, Muhammad A. Alam Jan 2010

Theory Of ‘Selectivity’ Of Label-Free Nanobiosensors – A Geometro-Physical Perspective, Pradeep R. Nair, Muhammad A. Alam

Birck and NCN Publications

Modern label-free biosensors are generally far more sensitive and require orders of magnitude less incubation time compared to their classical counterparts. However, a more important characteristic regarding the viability of this technology for applications in Genomics/Proteomics is defined by the ‘Selectivity’, i.e., the ability to concurrently and uniquely detect multiple target biomolecules in the presence of interfering species. Currently, there is no theory of Selectivity that allows optimization of competing factors and there are few experiments to probe this problem systematically. In this article, we use the elementary considerations of surface exclusion, diffusion limited transport, and void distribution function to …

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Reactive Molecular Dynamics: Numerical Methods And Algorithmic Techniques, Hasan Metin Aktulga, Shailaja Pandit, Adri C. T. Van Duin, Ananth Y. Grama Jan 2010

Reactive Molecular Dynamics: Numerical Methods And Algorithmic Techniques, Hasan Metin Aktulga, Shailaja Pandit, Adri C. T. Van Duin, Ananth Y. Grama

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

Modeling atomic and molecular systems requires computation-intensive quantum mechanical methods such as, but not limited to, density functional theory (DFT) [11]. These methods have been successful in predicting various properties of chemical systems at atomistic detail. Due to the inherent nonlocality of quantum mechanics, the scalability of these methods ranges from O(N3) to O(N7) depending on the method used and approximations involved. This significantly limits the size of simulated systems to a few thousands of atoms, even on large scale parallel platforms. On the other hand, classical approximations of quantum systems, although computationally (relatively) easy to implement, yield simpler models …

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Weighted Matrix Ordering And Parallel Banded Preconditioners For Iterative Linear System Solvers, Murat Manguoglu, Mehmet Koyuturk, Ahmed Sameh, Ananth Y. Grama Jan 2010

Weighted Matrix Ordering And Parallel Banded Preconditioners For Iterative Linear System Solvers, Murat Manguoglu, Mehmet Koyuturk, Ahmed Sameh, Ananth Y. Grama

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

The emergence of multicore architectures and highly scalable platforms motivates the development of novel algorithms and techniques that emphasize concurrency and are tolerant of deep memory hierarchies, as opposed to minimizing raw FLOP counts. While direct solvers are reliable, they are often slow and memory-intensive for large problems. Iterative solvers, on the other hand, are more efficient but, in the absence of robust preconditioners, lack reliability. While preconditioners based on incomplete factorizations ( whenever they exist) are effective for many problems, their parallel scalability is generally limited. In this paper, we advocate the use of banded preconditioners instead and introduce …

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Real-Time Monitoring Of Contact Behaviour Of Rf Mems Switches With A Very Low Power Cmos Capactive Sensor Interface, Adam Fruehling, Mohammad Abu Khater, Byunghoo Jung, Dimitrios Peroulis Jan 2010

Real-Time Monitoring Of Contact Behaviour Of Rf Mems Switches With A Very Low Power Cmos Capactive Sensor Interface, Adam Fruehling, Mohammad Abu Khater, Byunghoo Jung, Dimitrios Peroulis

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

This paper presents the first ultra-low power, fully electronic methodology for real-time monitoring of the dynamic behavior of RF MEMS switches. The measurement is based on a capacitive readout circuit composed of 67 transistors with 105 µm x 105 µm footprint consuming as little as 60 µW. This is achieved by accurately sensing the capacitance change around the contact region at sampling rates from 10 kHz to 5 MHz. Experimental and simulation results show that times of not only the first contact event but also all subsequent contact bounces can be accurately measured with this technique without interfering with the …

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A Viscoelastic-Aware Experimentally-Derived Model For Analog Rf Mems Varactors, Hao-Han Hsu, Dimitrios Peroulis Jan 2010

A Viscoelastic-Aware Experimentally-Derived Model For Analog Rf Mems Varactors, Hao-Han Hsu, Dimitrios Peroulis

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

In this paper we present, for the ¯rst time, an experimentally-extracted model for the spring con- stant and tuning range of an analog RF-MEMS var- actor that includes viscoelastic e®ects in RF-MEMS devices. By utilizing a bi-state bias condition with one state lasting 60 minutes and the other 1 minute, this model focuses on capturing the true electrome- chanical behavior of the varactor. An experimental setup with very high long-term accuracy is created to measure capacitance of the varactor up to 1,370 hours. The impact of these e®ects and the e®ective- ness of the model are demonstrated on a tunable- …

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Unusual Scaling Obsrvations In The Quality Factors Of Cantilevered Carbon Nanotube Resonators, Ajit K. Vallabhaneni, Jeffrey F. Rhoads, Xiulin Ruan, Jayathi Y. Murthy Jan 2010

Unusual Scaling Obsrvations In The Quality Factors Of Cantilevered Carbon Nanotube Resonators, Ajit K. Vallabhaneni, Jeffrey F. Rhoads, Xiulin Ruan, Jayathi Y. Murthy

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

This work examines the quality factors (Q factors) of resonance associated with the axial and transverse vibrations of single-wall carbon nanotube (SWCNT) resonators through the use of molecular dynamics (MD) simulation. Specifically, the work investigates the effect of device length, diameter, and chirality, as well as temperature, on the resonant frequency and quality factor of these devices, and benchmarks the results of MD simulation against classical theories of energy dissipation. Of note are the facts that the quality factors associated with transverse vibration decrease with increasing device diameter and are largely insensitive to chirality. Additionally, quality factors increase with increasing …

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Thermal Conduction In Molecular Materials Using Coarse Grain Dynamics: Role Of Mass Diffusion And Quantum Corrections For Molecular Dynamics Simulations, Ya Zhou, Alejandro Strachan Dec 2009

Thermal Conduction In Molecular Materials Using Coarse Grain Dynamics: Role Of Mass Diffusion And Quantum Corrections For Molecular Dynamics Simulations, Ya Zhou, Alejandro Strachan

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

We use a mesodynamical method, denoted dynamics with implicit degrees of freedom DID, to characterize thermal transport in a model molecular crystal below and above its melting temperature. DID represents groups of atoms molecules in this case using mesoparticles and the thermal role of the intramolecular degrees of freedom DoFs are described implicitly using their specific heat. We focus on the role of these intramolecular DoFs on thermal transport. We find that thermal conductivity is independent of intramolecular specific heat for solid samples and a linear relationship between the two quantities in liquid samples with the coefficient of proportionality being …

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Stochastic Analysis Of Electrostatic Mems Subjected To Parameter Variations, Nitin Agarwal, Narayana R. Aluru Dec 2009

Stochastic Analysis Of Electrostatic Mems Subjected To Parameter Variations, Nitin Agarwal, Narayana R. Aluru

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

This paper presents an efficient stochastic framework for quantifying the effect of stochastic variations in various design parameters such as material properties, geometrical features, and/or operating conditions on the performance of electrostatic microelectromechanical systems (MEMS) devices. The stochastic framework treats uncertainty as a separate dimension, in addition to space and time, and seeks to approximate the stochastic dependent variables using sparse grid interpolation in the multidimensional random space. This approach can be effectively used to compute important information, such as moments (mean and variance), failure probabilities, and sensitivities with respect to design variables, regarding relevant quantities of interest. The approach …

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Frequency-Domain Simulations Of A Negative-Index Material With Embedded Gain, Yonatan Sivan, Shumin Xiao, Uday K. Chettiar, Alexander V. Kildishev, V. M. Shalaev Dec 2009

Frequency-Domain Simulations Of A Negative-Index Material With Embedded Gain, Yonatan Sivan, Shumin Xiao, Uday K. Chettiar, Alexander V. Kildishev, V. M. Shalaev

Birck and NCN Publications

We solve the equations governing light propagation in a negative-index material with embedded nonlinearly saturable gain material using a frequency-domain model. We show that available gain materials can lead to complete loss compensation only if they are located in the regions where the field enhancement is maximal. We study the increased enhancement of the fields in the gain composite as well as in the metal inclusions and show analytically that the effective gain is determined by the average near-field enhancement.

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Entropy Considerations In Numerical Simulations Of Non-Equilibrium Rarefied Flows, Sruti Chigullapalli, A. Venkattraman, M. S. Ivanov, Alina A. Alexeenko Nov 2009

Entropy Considerations In Numerical Simulations Of Non-Equilibrium Rarefied Flows, Sruti Chigullapalli, A. Venkattraman, M. S. Ivanov, Alina A. Alexeenko

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

Non-equilibrium rarefied flows are encountered frequently in supersonic flight at high altitudes, vacuum technology and in microscale devices. Prediction of the onset of non-equilibrium is important for accurate numerical simulation of such flows. We formulate and apply the discrete version of Boltzmann’s H-theorem for analysis of non-equilibrium onset and accuracy of numerical modeling of rarefied gas flows. The numerical modeling approach is based on the deterministic solution of kinetic model equations. The numerical solution approach comprises the discrete velocity method in the velocity space and the finite volume method in the physical space with different numerical flux schemes: the first-order, …

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Manifestation Of Kohn Anomaly In 1/F Fluctuations In Metallic Carbon Nanotubes, Ju Hee Back, Cheng-Lin Tsai, Sunkook Kim, Saeed Mohammadi, Moonsub Shim Nov 2009

Manifestation Of Kohn Anomaly In 1/F Fluctuations In Metallic Carbon Nanotubes, Ju Hee Back, Cheng-Lin Tsai, Sunkook Kim, Saeed Mohammadi, Moonsub Shim

Birck and NCN Publications

Low-frequency noise in metallic single walled carbon nanotubes is shown to be strongly dependent on the Fermi level position and the applied electric field across the nanotube. Resonance-like enhancement observed near optical phonon energy only when the Fermi level lies near the Dirac point is correlated to Raman G-band softening and broadening. The results suggest that the competition between zone-center and zone-boundary phonon scattering is the underlying origin of the large enhancement and resonance-like behavior of 1/f noise.

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An Unstructured Finite Volume Method For Incompressible Flows With Complex Immersed Boundaries, Lin Sun, Sanjay Mathur, Jayathi Y. Murthy Nov 2009

An Unstructured Finite Volume Method For Incompressible Flows With Complex Immersed Boundaries, Lin Sun, Sanjay Mathur, Jayathi Y. Murthy

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

A numerical method is developed for solving the 3D, unsteady, incompressible flows with immersed moving soldis of arbitrary geometrical complexity. A co-located (non-staggered) finite volume method is employed to solve the Navier-Stokes governing equeations for flow region using arbitrary convex polyhedral meshes. The solid region is represented by a set of material points with known position and velocity. Faces in the flow region located in the immediate vicinity of the solid body are marked as immersed boundary (IB) faces. At every instant in time, the influence of the body on the flowis accounted for by reconstructing implicitly the velocity the …

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Phase Stability And Transformations In Niti From Density, Karthik Guda Vishnu, Alejandro Strachan Nov 2009

Phase Stability And Transformations In Niti From Density, Karthik Guda Vishnu, Alejandro Strachan

PRISM: NNSA Center for Prediction of Reliability, Integrity and Survivability of Microsystems

We used density functional theory to characterize various crystalline phases of NiTi alloys: (i) high-temperature austenite phase B2; (ii) orthorhombic B19; (iii) the monoclinic martensite phase B190; and (iv) a body-centered orthorhombic phase (BCO), theoretically predicted to be the ground state. We also investigated possible transition pathways between the various phases and the energetics involved. We found B19 to be metastable with a 1 meV energy barrier separating it from B190. Interestingly, we predicted a new phase of NiTi, denoted B1900, that is involved in the transition between B190 and BCO. B1900 is monoclinic and can exhibit shape memory; furthermore, …

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Generating Integrated-Circuit Patterns Via Cutting And Stitching Of Gratings, Lin Zhao, Yi Xuan, Minghao Qi Nov 2009

Generating Integrated-Circuit Patterns Via Cutting And Stitching Of Gratings, Lin Zhao, Yi Xuan, Minghao Qi

Birck and NCN Publications

Integrated-circuit patterns, such as those of transistor gates, usually consist of multivertex paths whose line segments are along two orthogonal directions. Such patterns are sometimes called "Manhattan structures" and are typically designed to achieve the highest packing density with a given linewidth. Owing to their arbitrary shapes, these patterns are predominantly generated via electron-beam lithography, a serial process which is inherently slow compared to parallel processes. Moreover, throughput is further reduced with the necessity of proximity correction in electron-beam lithography. On the other hand, interference lithography is a low-cost, parallel process that can achieve small linewidths and pitches, yet the …

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Thermodynamics Of Hydrogen Vacancies In Mgh2 From First-Principles Calculations And Grand-Canonical Statistical Mechanics, R Grau-Crespo, K C. Smith, Timothy Fisher, N H. De Leeuw, U V. Waghmare Nov 2009

Thermodynamics Of Hydrogen Vacancies In Mgh2 From First-Principles Calculations And Grand-Canonical Statistical Mechanics, R Grau-Crespo, K C. Smith, Timothy Fisher, N H. De Leeuw, U V. Waghmare

Birck and NCN Publications

Ab initio calculations and statistical mechanics are combined to elucidate the thermodynamics of H vacancies in MgH2. A general method based on a grand-canonical ensemble of defect configurations is presented to model the exchange of hydrogen between crystalline MgH2 and gas-phase H-2. We find that, even at the lowest hydrogen partial pressures at which the hydride phase is stable, MgH2 is capable of accommodating only very small concentrations of hydrogen vacancies. These vacancies are mainly isolated rather than forming clusters, contrary to what is expected from a simple energetic analysis.

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A Domain Adaptive Stochastic Collocation Approach For Analysis Of Mems Under Uncertainties, Nitin Agarwal, N R. Aluru Nov 2009

A Domain Adaptive Stochastic Collocation Approach For Analysis Of Mems Under Uncertainties, Nitin Agarwal, N R. Aluru

Other Nanotechnology Publications

This work proposes a domain adaptive stochastic collocation approach for uncertainty quantification, suitable for effective handling of discontinuities or sharp variations in the random domain. The basic idea of the proposed methodology is to adaptively decompose the random domain into subdomains. Within each subdomain, a sparse grid interpolant is constructed using the classical Smolyak construction [S. Smolyak, Quadrature and interpo- lation formulas for tensor products of certain classes of functions, Soviet Math. Dokl. 4 (1963) 240–243], to approximate the stochastic solution locally. The adaptive strategy is governed by the hierarchical surpluses, which are computed as part of the interpolation procedure. …

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Observation Of Quantum-Hall Effect In Gated Epitaxial Graphene Grown On Sic (0001), T Shen, J J. Gu, M Xu, Michael Bolen, Michael A. Capano, L Engel, P. D. Ye Oct 2009

Observation Of Quantum-Hall Effect In Gated Epitaxial Graphene Grown On Sic (0001), T Shen, J J. Gu, M Xu, Michael Bolen, Michael A. Capano, L Engel, P. D. Ye

Birck and NCN Publications

Epitaxial graphene films examined were formed on the Si-face of semi-insulating 4H-SiC substrates by a high temperature sublimation process. A high-k gate stack on the epitaxial graphene was realized by inserting a fully oxidized nanometer thin aluminum film as a seeding layer, followed by an atomic-layer deposition process. The electrical properties of epitaxial graphene films are retained after gate stack formation without significant degradation. At low temperatures, the quantum-Hall effect in Hall resistance is observed along with pronounced Shubnikov-de Haas oscillations in diagonal magnetoresistance of gated epitaxial graphene on SiC (0001).

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Molecular Dynamics Simulations Of Lattice Thermal Conductivity Of Bismuth Telluride Using Two-Body Interatomic Potentials, Bo Qiu, X Ruan Oct 2009

Molecular Dynamics Simulations Of Lattice Thermal Conductivity Of Bismuth Telluride Using Two-Body Interatomic Potentials, Bo Qiu, X Ruan

Birck and NCN Publications

Two-body interatomic potentials in the Morse potential form have been developed for bismuth telluride, and the potentials are used in molecular dynamics simulations to predict the thermal conductivity. The density-functional theory with local-density approximations is first used to calculate the total energies for many artificially distorted Bi2Te3 configurations to produce the energy surface. Then by fitting to this energy surface and other experimental data, the Morse potential form is parameterized. The fitted empirical interatomic potentials are shown to reproduce the elastic and phonon data well. Molecular dynamics simulations are then performed to predict the thermal conductivity of bulk Bi2Te3 at …

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Molecular Dynamics Simulations Of Lattice Thermal Conductivity Of Bismuth Telluride Using Two-Body Interatomic Potentials, Bo Qiu, X Ruan Oct 2009

Molecular Dynamics Simulations Of Lattice Thermal Conductivity Of Bismuth Telluride Using Two-Body Interatomic Potentials, Bo Qiu, X Ruan

Birck and NCN Publications

Two-body interatomic potentials in the Morse potential form have been developed for bismuth telluride, and the potentials are used in molecular dynamics simulations to predict the thermal conductivity. The density-functional theory with local-density approximations is first used to calculate the total energies for many artificially distorted Bi2Te3 configurations to produce the energy surface. Then by fitting to this energy surface and other experimental data, the Morse potential form is parameterized. The fitted empirical interatomic potentials are shown to reproduce the elastic and phonon data well. Molecular dynamics simulations are then performed to predict the thermal conductivity of bulk Bi2Te3 at …

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