Engineering Commons^™

Deciphering The Controlling Factors For Phase Transitions In Zeolitic Imidazolate Frameworks, Tao Du, Shanwu Li, Sudheer Ganisetti, Mathieu Bauchy, Yuanzheng Yue, Morten M. Smedskjaer

Michigan Tech Publications, Part 2

Zeolitic imidazolate frameworks (ZIFs) feature complex phase transitions, including polymorphism, melting, vitrification, and polyamorphism. Experimentally probing their structural evolution during transitions involving amorphous phases is a significant challenge, especially at the medium-range length scale. To overcome this challenge, here we first train a deep learning-based force field to identify the structural characteristics of both crystalline and non-crystalline ZIF phases. This allows us to reproduce the structural evolution trend during the melting of crystals and formation of ZIF glasses at various length scales with an accuracy comparable to that of ab initio molecular dynamics, yet at a much lower computational cost. …

Coarsening Dynamics Of Ternary Polymer Solutions With Mobility And Viscosity Contrasts, Jan Ulric Garcia, Douglas R. Tree, Alyssa Bagoyo, Tatsuhiro Iwama, Kris T. Delaney, Glenn H. Fredrickson

Faculty Publications

Using phase-field simulations, we investigate the bulk coarsening dynamics of ternary polymer solutions undergoing a glass transition for two models of phase separation: diffusion only and with hydrodynamics. The glass transition is incorporated in both models by imposing mobility and viscosity contrasts between the polymer-rich and polymer-poor phases of the evolving microstructure. For microstructures composed of polymer-poor clusters in a polymer-rich matrix, the mobility and viscosity contrasts significantly hinder coarsening, effectively leading to structural arrest. For microstructures composed of polymer-rich clusters in a polymer-poor matrix, the mobility and viscosity contrasts do not impede domain growth; rather, they change the transient …

Phase Transitions In Copper Tellurides, N. N. Bikkulova, A. Kh. Kutov, G. R. Akmanova, A. R. Kurbangulov, D. I. Safargaliev, L. V. Tsygankova

Eurasian Journal of Physics and Functional Materials

This paper presents the results of model calculations of the structure of the Cu-Te system at low temperatures, as well as the results of a study of the structure and phase transitions of synthesized non-stoichiometric compounds of copper tellurides. For the first time, using the USPEX evolutionary algorithm, model computer calculations of the search for stable phases of copper tellurides Cu n Te m (n,m = 1÷10) were carried out. At temperature T = 0 K and pressure p = 1 atm. As stable structures, the compositions Cu₅Te₄, Cu₃Te₂, and Cu_{7 …}

Influence Of Substitutions On The Structure, Ionic Conductivity, And Phase Transitions In The System Of Na3fe2(1-X)Sc2x(Po4)3 (0≤X≤0.06) Solid Solutions, A.S. Nogai, A.A. Nogai, E.A. Nogai, A.A. Bush, D.E. Uskenbaev

Eurasian Journal of Physics and Functional Materials

The article presents data on the study of the effect of substitutions of M-cations in the system of Na₃Fe_2(1-x)Sc_2x(PO₄)₃ solid solutions (in the concentration range 0≤x≤0.06) on the crystal structure, ionic conductivity, and also on the temperature of phase transitions T_a→b, T_b→g. It is shown that samples of Na₃Fe_2(1-x)Sc_2x(PO₄)₃ (0≤x≤0.06) solid solutions are monoclinically distorted, and the structure parameters increase linearly with increasing dopant concentration. Moreover, in the studied samples of solid solutions, an increase in the conductivity …

Nonsolvent-Induced Phase Separation Inside Liquid Droplets, Rami Alhasan, Tanner A. Wilcoxson, Dakota S. Banks, Sion Jung, Douglas R. Tree

Faculty Publications

Nonsolvent-induced phase separation (NIPS) is a popular method for creating polymeric particles with internal microstructure, but many fundamental questions remain surrounding the kinetics of the complex coupled mass transfer and phase separation processes. In this work, we use simulations of a phase-field model to examine how (i) finite domain boundaries of a polymer droplet and (ii) solvent/nonsolvent miscibility affect the NIPS process. To isolate the effects of phase separation kinetics and solvent/nonsolvent mass transfer on the NIPS process, we study two different cases. First, we investigate droplet concentrations that originate inside the two-phase region, where phase separation kinetics alone governs …

Semiflexible Oligomers Crystallize Via A Cooperative Phase Transition, Pierre Kawak, Dakota S. Banks, Douglas R. Tree

Faculty Publications

Semicrystalline polymers are ubiquitous, yet despite their fundamental and industrial importance, the theory of homogeneous nucleation from a melt remains a subject of debate. A key component of the controversy is that polymer crystallization is a non-equilibrium process, making it difficult to distinguish between effects that are purely kinetic and those that arise from the underlying thermodynamics. Due to computational cost constraints, simulations of polymer crystallization typically employ non-equilibrium molecular dynamics techniques with large degrees of undercooling that further exacerbate the coupling between thermodynamics and kinetics. In a departure from this approach, in this study, we isolate the near-equilibrium nucleation …

A Comparison In Structural Transformation Of Li[NiXCoYMnZ]O2 (X = 0.6, 0.85) Cathode Materials In Lithium-Ion Batteries, Li-Juan Li, Zhen-Dong Zhu, Juan Dai, Rong-Rong Wang, Wen Peng

Journal of Electrochemistry

In this paper, the phase transformation voltage ranges of two layered oxide ternary cathode materials, namely, Li(Ni_0.85Co_0.10Mn_0.05)O₂ (referred to Ni85, presenting high Ni content) and Li(Ni_0.6Co_0.2Mn_0.2)O₂ (referred to Ni60, presenting common low Ni content), were classified and determined. The structural differences between high Ni and common low Ni ternary materials were studied in order to understand the structure instability of high nickel material during the charging process. At the same time, the differential capacity (dQ·dV^-1) curves of Ni85 and Ni60 positive …

On Using The Bmcsl Equation Of State To Renormalize The Onsager Theory Approach To Modeling Hard Prolate Spheroidal Liquid Crystal Mixtures, Donya Ohadi, David S. Corti, Mark J. Uline

Faculty Publications

Modifications to the traditional Onsager theory for modeling isotropic–nematic phase transitions in hard prolate spheroidal systems are presented. Pure component systems are used to identify the need to update the Lee–Parsons resummation term. The Lee–Parsons resummation term uses the Carnahan–Starling equation of state to approximate higher-order virial coefficients beyond the second virial coefficient employed in Onsager’s original theoretical approach. As more exact ways of calculating the excluded volume of two hard prolate spheroids of a given orientation are used, the division of the excluded volume by eight, which is an empirical correction used in the original Lee–Parsons resummation term, must …

A Study Of The Thermodynamics Of Small Systems And Phase Transition In Bulk Square Well-Hard Disk Binary Mixture, Gulce Kalyoncu

Graduate Theses and Dissertations

Under the umbrella of statistical mechanics and particle-based simulations, two distinct problems have been discussed in this study. The first part included systems of finite clusters of three and 13 particles, where the particles are interacting via Lennard Jones potential. A machine learning technique, Diffusion Maps (DMap), has been employed to the large datasets of thermodynamically small systems from Monte Carlo simulations in order to identify the structural and energetic changes in these systems. DMap suggests at most three dimensions are required to describe and identify the systems with 9 (N = 3) and 39 (N = 13) dimensions. At …

Fabrication Of Magnetocaloric La(Fe,Si)13 Thick Films, N H. Dung, N B. Doan, P De Rango, L Ranno, Karl G. Sandeman, N M. Dempsey

Publications and Research

La(Fe,Si)₁₃–based compounds are considered to be very promising magnetocaloric materials for magnetic refrigeration applications. Many studies have focused on this material family but only in bulk form. In this paper we report on the fabrication of thick films of La(Fe,Si)₁₃, both with and without post-hydriding. These films exhibit magnetic and structural properties comparable to bulk materials. We also observe that the ferromagnetic phase transition has a negative thermal hysteresis, a phenomenon not previously found in this material but which may have its origins in the availability of a strain energy reservoir, as in the cases of …

Evaluation Of Microstructure Variation Of Tc11 Alloy After Electroshocking Treatment, Lechun Xie, Chang Liu, Yanli Song, Haojie Guo, Zhongqi Wang, Lin Hua, Liqiang Wang, Lai-Chang Zhang

Research outputs 2014 to 2021

Electro-shocking treatment (EST) has been investigated as a pathway to optimise the microstructure and mechanical properties of titanium alloys. The thermal conditions introduced by EST resulted in a phase transformation from α to β. The fraction of β phase decreased from 25.27% to 19.47% after EST for 0.02 s, which was possibly caused by the recrystallization of α phase. The application of EST for 0.04 s resulted in an increase in volume fraction of the β phase to 26.95%. The energy introduced by EST resulted in changes to the direction and intensity of texture within the microstructure with the texture …

Ultrafast Time-Resolved Structural Changes Of Thin-Film Ferromagnetic Metal Heated With Femtosecond Optical Pulses, Runze Li, Hani Elsayed-Ali, Jie Chen, Dinesh Dhankhar, Arjun Krishnamoorthi, Peter M. Rentzepis

Electrical & Computer Engineering Faculty Publications

As a classic ferromagnetic material, nickel has been an important research candidate used to study dynamics and interactions of electron, spin, and lattice degrees of freedom. In this study, we specifically chose a thick, 150 nm ferromagnetic nickel (111) single crystal rather than 10–20 nm thin crystals that are typically used in ultrafast studies, and we revealed both the ultrafast heating within the skin depth and the heat transfer from the surface (skin) layer to the bulk of the crystal. The lattice deformation after femtosecond laser excitation was investigated by means of 8.04 keV subpicosecond x-ray pulses, generated from a …

Tuning The Magnetic Ground State Of Ce1−Xybxrhin5 By Yb Valence Fluctuations, S. Jang, N. Pouse, T. Keiber, Benjamin White, S. M. Dissler, J. W. Lynn, J. C. Collini, M. Janoschek, F. Bridges, M. Brian Maple

All Faculty Scholarship for the College of the Sciences

We characterize the properties of Ce_1−xYb_xRhIn₅ single crystals with 0 ⩽ x ⩽ 1 using measurements of powder x-ray diffraction, energy dispersive x-ray spectroscopy, electrical resistivity, magnetic susceptibility, specific heat, x-ray absorption near edge structure (XANES), and neutron diffraction. The Yb valence v_Yb, calculated from the magnetic susceptibility and measured using XANES, decreases from 3+ at x = 0 to ∼2.1+ at x_act = 0.2, where x_act is the measured Yb concentration. A transition from incommensurate to commensurate antiferromagnetism is observed in neutron diffraction measurements …

Thermodynamics Of Coherent Structures Near Phase Transitions, Julia M. Meyer, Ivan Christov

The Summer Undergraduate Research Fellowship (SURF) Symposium

Phase transitions within large-scale systems may be modeled by nonlinear stochastic partial differential equations in which system dynamics are captured by appropriate potentials. Coherent structures in these systems evolve randomly through time; thus, statistical behavior of these fields is of greater interest than particular system realizations. The ability to simulate and predict phase transition behavior has many applications, from material behaviors (e.g., crystallographic phase transformations and coherent movement of granular materials) to traffic congestion. Past research focused on deriving solutions to the system probability density function (PDF), which is the ground-state wave function squared. Until recently, the extent to which …

On-Chip Detection Of Gel Transition Temperature Using A Novel Micro-Thermomechanical Method, Tsenguun Byambadorj, Erfan Dashtimoghadam, Mohamadali Malakoutian, Benyamin Davaji, Lobat Tayebi, James E. Richie, Chung-Hoon Lee

Electrical and Computer Engineering Faculty Research and Publications

We present a new thermomechanical method and a platform to measure the phase transition temperature at microscale. A thin film metal sensor on a membrane simultaneously measures both temperature and mechanical strain of the sample during heating and cooling cycles. This thermomechanical principle of operation is described in detail. Physical hydrogel samples are prepared as a disc-shaped gels (200 μm thick and 1 mm diameter) and placed between an on-chip heater and sensor devices. The sol-gel transition temperature of gelatin solution at various concentrations, used as a model physical hydrogel, shows less than 3% deviation from in-depth rheological results. …

Effects Of Specimen Size And Yttria Concentration On Mechanical Properties Of Single Crystalline Yttria-Stabilized Tetragonal Zirconia Nanopillars, Ning Zhang, Mohsen Asle Zaeem

Materials Science and Engineering Faculty Research & Creative Works

The nanoscale plastic deformation of yttria-stabilized tetragonal zirconia (YSTZ) is highly dependent on the crystallographic orientations, i.e., dislocation is induced when the loading direction is 45° tilted to {111} and {101} slip planes, while tetragonal to monoclinic phase transformation dominates the plastic deformation when loading direction is perpendicular to the slip planes. This study investigates the effects of specimen size and yttria concentration on the mechanical response of single crystalline YSTZ nanopillars. Through uniaxial compression test, the smaller-is-stronger phenomenon is revealed in nanopillars deformed through a dislocation motion mechanism. Serrated stacking faults are observed in the smallest nanopillar, while neat …

Influence Of Nb On The Β → Α″ Martensitic Phase Transformation And Properties Of The Newly Designed Ti-Fe-Nb Alloys, Shima Ehtemam-Haghighi, Yujing Liu, Guanghui Cao, Lai-Chang Zhang

Research outputs 2014 to 2021

A series of Ti-7Fe-xNb (x = 0, 1, 4, 6, 9, 11 wt.%) alloys was designed and cast to investigate the β → α″ martensitic phase transformation, β phase stability, the resulting microstructure and mechanical properties. Phase analysis revealed that only Ti-7Fe-11Nb alloy shows a single body-centred cubic β phase microstructure while the others are comprised of β and orthorhombic α″ phases. Moreover, Nb addition up to 11 wt.% enhances the stability and volume fraction of β phase in the microstructure, hence reducing the propensity of the alloy system to form α″ phase during quenching. Compressive yield strength and hardness …

Engineering The Ground State Of Complex Oxides, Derek Joseph Meyers

Graduate Theses and Dissertations

Transition metal oxides featuring strong electron-electron interactions have been at the forefront of condensed matter physics research in the past few decades due to the myriad of novel and exciting phases derived from their competing interactions. Beyond their numerous intriguing properties displayed in the bulk they have also shown to be quite susceptible to externally applied perturbation in various forms. The dominant theme of this work is the exploration of three emerging methods for engineering the ground states of these materials to access both their applicability and their deficiencies.

The first of the three methods involves a relatively new set …

Tb3+-Doped K Pb2Br5: Low-Energy Phonon Mid-Infrared Laser Crystal, U. N. Roy, R. H. Hawrami, Y. Cui, S. Morgan, A. Burger, K. C. Mandal, C. C. Noblitt, S. A. Speakman, K. Rademaker, S. A. Payne

Krishna C. Mandal

No abstract provided.

Nanoscale Mechanical Switching Of Ferroelectric Polarization Via Flexoelectricity, Yijia Gu, Zijian Hong, Jason Britson, Long-Qing Chen

Materials Science and Engineering Faculty Research & Creative Works

Flexoelectric coefficient is a fourth-rank tensor arising from the coupling between strain gradient and electric polarization and thus exists in all crystals. It is generally ignored for macroscopic crystals due to its small magnitude. However, at the nanoscale, flexoelectric contributions may become significant and can potentially be utilized for device applications. Using the phase-field method, we study the mechanical switching of electric polarization in ferroelectric thin films by a strain gradient created via an atomic force microscope tip. Our simulation results show good agreement with existing experimental observations. We examine the competition between the piezoelectric and flexoelectric effects and provide …

Electric-Field Induced Ferromagnetic Phase In Paraelectric Antiferromagnets, Maya D. Glinchuk, Eugene A. Eliseev, Yijia Gu, Long-Qing Chen, Venkatraman Gopalan, Anna N. Morozovska

Materials Science and Engineering Faculty Research & Creative Works

The phase diagram of a quantum paraelectric antiferromagnet EuTiO₃3 under an external electric field is calculated using Landau-Ginzburg-Devonshire theory. The application of an electric field E in the absence of strain leads to the appearance of a ferromagnetic (FM) phase due to the magnetoelectric (ME) coupling. At an electric field greater than a critical field, E_cr, the antiferromagnetic (AFM) phase disappears for all considered temperatures, and FM becomes the only stable magnetic phase. The calculated value of the critical field is close to the values reported recently by Ryan et al. [Nat. Commun. 4, 1334 (2013)10.1038/ncomms2329] …

Low-Symmetry Monoclinic Ferroelectric Phase Stabilized By Oxygen Octahedra Rotations In Strained Euₓsr₁₋ₓtio₃ Thin Films, Anna N. Morozovska, Yijia Gu, Victoria V. Khist, Maya D. Glinchuk, Long-Qing Chen, For Full List Of Authors, See Publisher's Website.

Materials Science and Engineering Faculty Research & Creative Works

Using Landau-Ginzburg-Devonshire theory and phase-field modeling, we explore the complex interplay between a structural order parameter (oxygen octahedron rotation) and polarization in Eu_xSr_1-xTiO₃ thin films. Under a biaxially tensile strain, a low-symmetry monoclinic phase with in-plane ferroelectric polarization is found to be stabilized by antiferrodistortive oxygen octahedra tilts. The monoclinic phase is stable over a wide temperature range. It is characterized by a large number of energetically equivalent polar and structural twin domains. This work demonstrates the development of a spontaneous polarization and piezo- and pyroelectricity in a ferroelastic twin boundary arising from flexoelectric coupling …

Universal Emergence Of Spatially Modulated Structures Induced By Flexoantiferrodistortive Coupling In Multiferroics, Eugene A. Eliseev, Sergei V. Kalinin, Yijia Gu, Maya D. Glinchuk, Victoria V. Khist, For Full List Of Authors, See Publisher's Website.

Materials Science and Engineering Faculty Research & Creative Works

We proved the existence of a universal flexoantiferrodistortive coupling as a necessary complement to the well-known flexoelectric coupling. The coupling is universal for all antiferrodistortive systems and can lead to the formation of incommensurate, spatially modulated phases in multiferroics. Our analysis can provide a self-consistent mesoscopic explanation for a broad range of modulated domain structures observed experimentally in multiferroics.

Preparation And Low-Temperature Sintering Of Cu Nanoparticles For High-Power Devices

A.S. Md Abdul Haseeb

One of the fundamental requirements for high-temperature electronic packaging is reliable silicon attach with low and stable electrical resistance. This paper presents a study conducted on Cu nanoparticles as an alternative lead-free interconnect material for high-temperature applications. Cu nanoparticles were prepared using pulsed wire evaporation technique in water medium. Pure Cu nanoparticles without any organic mixture were used in this paper. An economical approach to extract the nanoparticles from water was established. In situ Cu nanoparticles oxide reduction was successfully done using forming gas $({\rm N}-{2}{\hbox{-}}5\%{\rm H}-{2})$. Cross-section analysis on bonded interface shows onset of Cu nanoparticles sintering at 400$^{\circ}{\rm …

Thermodynamics Of Magnetic Multilayers, Tathagata Mukherjee

Department of Physics and Astronomy: Dissertations, Theses, and Student Research

Our interest in thermodynamics of magnetic thin film heterostructure began by exploring the possibility to use magnetic nanostructures in the search for optimized magnetocaloric materials for potential room temperature refrigeration. In the present thesis magnetic thin film heterostructures are experimentally realized by Molecular Beam Epitaxy (MBE) and Pulsed Laser Deposition (PLD). Co/Cr and Fe/Cr superlattices were fabricated using mean-field theoretical concepts as guiding principles. The potential of artificial antiferromagnets for near room-temperature refrigeration is explored. Magnetocaloric properties are deduced from measurements of the temperature and field dependence of the magnetization of our samples. The effects of intra-plane and inter-plane exchange …

Resistivity Recovery In Gd5si2.09ge1.91 By Annealing, Ravi L. Hadimani, David C. Jiles

David C. Jiles

Irreversible change in resistivity occurs in Gd5(SixGe1−x)4 (with 0.41

Modeling Phase Transitions Of Nanoemulsion For Ultrasonic Gene Delivery, Ghaleb A. Husseini, William G. Pitt, Ram Singh

Faculty Publications

A computer model was written that simulates the transformation of a nanoemulsion droplet to a gas bubble by the application of ultrasound. Experimentally such a technique could be used to enhance non-viral gene transfection beyond the boundary of the endothelial lining of the circulatory system, particularly in tumors exhibiting enhanced permeation and retention of nanoparticles.

Estimation Of Second Order Phase Transition Temperature Of The Orthorhombic Phase Of Gd5(Sixge1−X)4 Using Arrott Plots, Ravi L. Hadimani, Y. Melikhov, J. E. Snyder, David C. Jiles

David C. Jiles

Gd5(SixGe1−x)4 for 0.41⩽x⩽0.5 is orthorhombic and ferromagnetic at lower temperature, monoclinic and paramagnetic at higher temperature, and shows a first order magnetic-structural phase transition between the two. Magnetic moment versus magnetic field (MH) isotherms were measured just above the first order transitiontemperature for Gd5Si1.95Ge2.05 and Gd5Si2Ge2 samples and the field-induced coupled phase transition from paramagnetic/monoclinic to ferromagnetic/orthorhombic phase was observed. Using the method developed by Arrott [Phys. Rev.108, 1394 (1957)], the ferromagnetic portions of the MH isotherms were used to project the second order magnetic phase transitiontemperature of the orthorhombic phase, a region where the transition does not occur due …

Symmetry Breaking Of In-Plane Order In Confined Copolymer Mesophases, G. E. Stein, Eric W. Cochran, K. Katsov, G. H. Fredrickson, E. J. Kramer, X. Li, J. Wang

Eric W. Cochran

Packing of spherical-domain block copolymer mesophases confined to a thin film is investigated as a function of the number of layers n. We find an abrupt transition from hexagonal to orthorhombic in-plane ordering of domains when n is increased from 4 to 5. As n increases further (up to 23 in this study), the symmetry of the orthorhombic phase asymptotically approaches that of the body-centered cubic (110) plane. These results are interpreted in terms of the energetics of competing packings in the bulk and at the film interfaces. Detailed structural and thermodynamic properties are obtained with self-consistent field theory.

On Damping And Fluidelastic Instability In A Tube Bundle Subjected To Two-Phase Cross-Flow, Joaquin Moran, David S. Weaver

Publications and Scholarship

An experimental study was conducted to investigate damping and uidelastic instability in tube arrays subjected to twophase cross-ow. The purpose of this research was to improve our understanding of these phenomena and how they are affected by void fraction and ow regime. The working uid used was Freon 11, which better models steam-water than air-water mixtures in terms of vapour-liquid mass ratio as well as permitting phase changes due to pressure uctuations. The damping measurements were obtained by plucking the monitored tube from outside the test section using electromagnets. An exponential function was tted to the tube decay trace, producing …