Recent Developments in Biological, Structural and Functional Thin Films and Coatings: Multiscale Modeling of Thin Films
Sponsored by: TMS Functional Materials Division, TMS: Thin Films and Interfaces Committee
Program Organizers: Adele Carradň, Université de Strasbourg IPCMS; Nancy Michael, University of Texas at Arlington; Ramana Chintalapalle, UTEP; Heinz Palkowski, Clausthal Univ of Technology; Vikas Tomar, Purdue Univ; Nuggehalli Ravindra, NJIT
Monday 2:00 PM
February 27, 2017
Room: Pacific 18
Location: Marriott Marquis Hotel
Session Chair: Ramana Chintalapalle, University of Texas at El Paso, UTEP; Adele Carradň, Université de Strasbourg IPCMS
2:00 PM Keynote
Atomic-Scale Modeling of Thin Films and Nanomaterials: Christine Goyhenex1; 1IPCMS
Complex materials such as thin films and nanoalloys receive much attention because of their numerous potential applications in fields like metallurgy, catalysis, magnetism, optics and health. One main scientific challenge is to model their structure and properties as accurately as possible in order to participate to the design of new materials with targeted properties. In this lecture, a review of the methodological approaches to overcome such a challenge will be given. In particular, the modeling of realistic materials close to experimental conditions requires a multi-scale approach implying to go from ab initio methods to large scales atomistic simulations. This purpose will be illustrated within the presentation of combined ab initio and atomistic calculations applied to the characterization of metallic thin films and nanoalloys together with some related properties of sorption and magnetism, two main phenomena leading to potential applications in energy and health fields.
Transmission Probability of Diffusing Particles – A Case Study: Kinnari Shah1; Ravindra Nuggehalli1; 1New Jersey Institute of Technology
A diffusing particle is subjected to a variety of collisions that lead to a random or Brownian motion. The aim of this study is to compute the transmission probability and highlight the visualization of Brownian motion under the conditions of varying viscosity, particle size and temperature. As a preliminary study, two simulation results such as transport of diluted species and particle based approach have been compared and the transmission probability is computed by a particle based approach. We validate our results with Stokes-Einstein equation and Fang and Ning’s experimental and theoretical work and show that the transmission probability increases with decrease in viscosity and particle size and increase in temperature. The obtained results also describe the Brownian motion for various particle sizes, viscosity and temperature.
Magnetic Field Assisted Assembly - Modeling, Design and Implementation: Yan Liu1; Nuggehalli Ravindra1; 1New Jersey Institute of Technology
Magnetic Field Assisted Assembly is proposed as a novel approach to the integration of semiconductor components. The modeling, design and implementation of magnetic field assisted assembly is presented.
Interface Mechanical Strength and Interface Elastic Constants Calculations in Thin Films of Polymer Composites, and Natural Materials: Devendra Verma1; Vikas Tomar1; 1Purdue University
A composite material fracture strength can significantly depends on the constitutive description of interfaces. A computational model of composite deformation separating main phase constitutive behavior from interface constitutive behavior is therefore needed. In this work, an epoxy interface between two unconfined phases is analyzed under quasistatic and dynamic loading conditions to obtain a description of interfacial constitutive response at strain rates from 10-2 to 103 s-1. Dynamic microscale impact tests are used to obtain stress-strain response as a function of strain rate by fitting it to the Johnson-Cook constitutive model. Based on the analyses of confinement effect, a new power law constitutive model is proposed to predict the interface deformation behavior with a dependence on both strain rate and interface thickness. Furthermore, the interface elastic constants are calculated based on the surface energy framework and are compared with the experimentally measured interface elastic constants using nanomechanical Raman spectroscopy.
3:40 PM Break
4:00 PM Cancelled
Modeling of Spatial Temperature Distribution in Silicon: Ashvin Kumar Vasudevan1; Chihlin Huang1; Nuggehalli Ravindra1; 1New Jersey Institute of Technology
ANSYS based studies of the modeling of spatial temperature distribution in silicon wafers is presented. Experimental parameters such as wafer size, distance from the source, heat input and the environment in the chamber are considered.
Barrierless Cu–Ni–M thin films on Silicon Based on the Stable Solid Solution Cluster Model: Xiaona Li1; Yuehong Zheng1; Miao Wang1; Chuang Dong1; 1Dalian University of Technology
In the Ultra Large Scale Integration Cu-low k interconnects, barrierless Cu seed layer doped with insoluble elements has received wide attention because of its low resistivity, high thermal stability and easy preparation. In this paper, [M–Ni12]Cux (M = Fe、Cr、V、Mo、Ti、Nb、Ta、Sn and Zr) thin films were studied. The results showed that the properties of the films were affected by the M/Ni ratios. The stability of these films was improved in varying degrees, and the annealed films (especially close to the Cu at.%=99.7%，M/Ni=1/12) can achieve the low resistivity below 3 μΩ•cm. The results can be explained by the “cluster-plus-glue-atom” model for stable solid solutions, where [M-Ni12] cuboctahedral clusters are embedded in a Cu matrix. In this model, the clusters are congruent with the Cu minimizing atomic interactions allowing a good stability.
Black Silicon Based Microbolometer: Sita Rajyalaxmi Marthi1; Asahel Banobre1; Nuggehalli Ravindra1; 1New Jersey Institute of Technology
The design and simulation of the performance of a black silicon based microbolometer is presented in this study. The proposed structure takes advantage of the enhanced absorptance of black silicon and black gold in the infrared range of wavelengths.