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Meeting 2018 TMS Annual Meeting & Exhibition
Symposium Computational Design and Simulation of Materials (CDSM 2018): Atomistic Simulations
Presentation Title Shape-selective Growth of Nanoscale Materials: Insights from Atomistic Simulations
Author(s) Kristen Fichthorn
On-Site Speaker (Planned) Kristen Fichthorn
Abstract Scope Achieving the controlled synthesis of colloidal nanomaterials with selected shapes and sizes is an important goal for a variety of applications. A deep, fundamental understanding of the phenomena that promote shape-selective growth is beneficial. In these studies, we use molecular dynamics simulations to study how PVP, a commonly used capping molecule, facilitates the formation of {100}-faceted Ag nanocrystals in ethylene glycol solution. We calculate the solid-liquid interfacial free energies of Ag(111) and Ag(100) and predict that the Wulff shape of a PVP-covered Ag nanocrystal is a truncated octahedron - similar to the shape for bare Ag. We also quantify the flux of Ag atoms to PVP-covered Ag facets and calculate kinetic Wulff shapes. We show that these should be {100}-faceted cubes. These findings are consistent with experiment and indicate that the role of PVP is to promote Ag nanocrystals with kinetic shapes.
Proceedings Inclusion? Planned: Supplemental Proceedings volume


A Comprehensive First-principles Study of Solute Elements in Dilute Ni Alloys: Diffusion Coefficients and Their Implications to Tailor Creep Rate
A Predictive Computational Route to Quantitatively Evaluate the Effect of Doping on Reducing Thermal Conductivity of Ceramic Oxides
A Random Walk Model of Screw Dislocation Cross-slip in Face-centered Cubic Solid Solution Alloys
Absolute Value Estimation of Thermodynamic Properties in Ni-Al Alloys Using a First Principles Renormalized Potential
Advances in Atomic-scale Methods for Materials Chemistry
An Efficient Monte-Carlo Algorithm for Determining the Minimum Energy Structures of Metallic Grain Boundaries
Atomic Diffusion and Its Effect on Creep Resistance of High Temperature Titanium Alloys
Atomistic Investigation of the Energetics and Atomic Structure of the Ferrite-cementite Interface in Pearlite
Atomistic Modeling of Point Defects Absorption and Diffusion in α –iron Grain Boundaries
Atomistic Simulations of the Mechanism of Twinning in FCC Metals and Microtwinning in 2-phase Superalloys
Cluster Variation Method Applied to Phase Transformations
Computational Approach to the Magnetic Properties of Ga-added Nd-Fe-B Sintered Magnets
Concurrently Coupled Atomistic and Continuum Simulation of Grain Boundaries in Materials
Cu Substituted CeCo5: New Optimal Permanent Magnetic Material with Reduced Criticality
Design of Fast Ion Conducting Electrode Materials
Determination of the Diffusion Mechanisms in Liquid Alloys
Developing Grain Boundary 'Phase' Diagrams: From Phenomenological Interfacial Thermodynamic Models to Atomistic Simulations
Development of Molecular Dynamics Methods for the Thermal Characterization of Materials
DFT Calculations on Carbon Materials for Gas Monitoring and Organic Pollutants Degradation
Dispersion Corrected Density Functional Theory Study of β-PVDF/Ionic Liquid Complexes
Droplet Spreading on a Surface Exhibiting Solid-liquid Interfacial Premelting
First-principles-based Novel Materials Design for Pb-free Perovskite Solar Cell
First-principles Investigation of Thermodynamics and Precipitation Kinetics in Al-Sc Alloys
First-principles Study of Co3W Antiphase Boundaries with Al Impurities
First-principles Study of Dislocations in BCC Fe
First Principles Modeling of Non-basal Deformation Modes in Mg-Y Alloys
First Principles Molecular Dynamics Study for Oxidation on Ti Surface at Elevated Temperature
Formation of Arsenene p-n Junctions via Organic Molecular Adsorption
Friction and Adsorption at Nanoscale: The Effect of Metallic and Nonmetallic Properties
High-throughput Computational Studies of Structural, Electrical, Phonon and Thermal Properties of Two-dimensional Materials
Ideal Strength and Ductility in Metals from Second- and Third-order Elastic Constants
Improvement of Energy Models for Magnetic Alloys and Nanoalloys
Impurity Segregation in Copper: Theory vs. Experiment
In-plane Characterization of Structural and Thermodynamic Properties for the Steps at Faceted Chemically Heterogeneous Solid/Liquid Interfaces
In Situ Nanomechanics: Integrating Atomistic Modeling and In Situ Experiment
Interfacial Structures and Energetics of the Strengthening Precipitate Phase in Creep-resistant Mg-Nd-based Alloys
L-10: First-principles Investigation of Vanadium Segregation at (111) Twins in MgAl2O4-spinel
L-11: Formation of Fivefold Twins during Rapid Solidification of Aluminum, and Twinning/Detwinning in Solidified Aluminum by Tensile Deformation
L-12: Insights into the Effect of Zr on O-contaminated MoSi2 Grain Boundaries from Density Functional Theory Calculations
L-13: Interface Design for Carbide and Nitride Precipitates in Ferritic and Austenitic Steels: First-principles Approach
L-15: On the Deformation Mechanisms and Scaling Law of Three-dimensional Nanoporous Metals
L-16: Optimizing Processing Parameter in Laser Sintering Process by Molecular Dynamics Simulation
L-17: Pair Correlations in Metal Nanocrystals
L-18: Peak Intrinsic Thermal Conductivity in Non-metallic Solids and New Interpretation of Experimental Data for Argon
L-19: Predicting the Electronic Structure of CeO2 Grain Boundaries for Comparison with Atomic Resolution EELS
L-21: Twinning and Phase Transformation in Single Crystal Ti Subjected to Multiaxial Loading Situations: Comparison of Interatomic Potentials
L-22: Understanding the Effect of Solid-solution on Mg Alloys’ High Plastic Anisotropy
L-2: Atomic Structure and Electronic Properties of Hybrid Halide Perovskite Surface for Photovoltaic Applications
L-3: Atomicrex - the General Purpose Tool for Constructing Atomic Interaction Models
L-4: Atomistic Simulations of Carbon Diffusion and Segregation in α-Iron Grain Boundaries
L-6: Composition and Measurement Dependent Thermal Conductivity of Graphene Oxide
L-7: Deformation Studies of Pd-Pt Alloy Nanowire Using Molecular Dynamics Simulations
L-8: Effect of Pre-existing Defects in the Parent FCC Phase on the Martensitic Transformation in Pure Fe: A Molecular Dynamics Study
L-9: Effect of Precipitation on Grain Boundary Diffusion in Al-based Alloy
Lattice Dynamics and Thermal Transport in Part-crystalline Part-liquid Materials through Molecular Dynamics Simulations
Mass and Heat Transport in Ternary Liquid Alloys
Materials Design from Functional Molecule-metal Interface
Mobility of Small Point Defect Clusters and Prismatic Dislocation Loops
Modeling Segregation at Stacking Faults Using Cluster-assisted Statistical Mechanics
Modelling Structural Materials in Realistic Environments by Ab Initio Thermodynamics
Molecular Dynamics Approach to Solidification Microstructure
Monte Carlo Simulation for i-s Clustering in Iron Based on the First-principles Calculation
Non-equilibrium Simulations of 4H Silicon Carbide
On the Behavior of Liquid Ga Precipitates in Solid Al
Phase Stability and Chemical Composition of Nanoprecipitates: A First Principles Study for the Example of Kappa Carbides
Phase Stability and Martensitic Transitions in NiTi from First Principles Simulations
Protein Dynamics under Nanoconfinement and Its Contribution to the Toughness of Nacre
Quantum-continuum Simulations of Solid-liquid Interfaces under Electrochemical Conditions
Quantum Mechanical Simulations of MgO//Mg Interfacial Stability
Simulation of Solidification/Devitrification in Ni-Nb Alloys
Simulation on the Effects of Glass-glass Interfaces on the Plastic Deformation of Nano-glasses
Stability and Effects of Substitutional Elements in NdFe12-based Compounds
Suppression of Martensitic Transitions in NiTi Shape Memory Alloys from Ab Initio Simulations: The Role of Compound Twins
The Effect of Chemical Doping on the Lithiation Processes of the Crystalline Si Anode: A First-principles Study
The Kinetic Mechanism Underlying the Solid-state Precipitation of Core-shell Particle in Al-Zr-Er Alloy
Theoretical Investigation of Ag-Li-Sb System as the Anode Materials for Lithium-ion Batteries
Thermal Transport in Ni-containing FCC Concentrated Solid Solutions from First Principles
Thermally Activated Solute-drag Strengthening by Interstitial Impurities in BCC Cr
Thermodynamics of Pb-Sn System in Molecular Dynamics Simulations
Thermoelectric Model of High ZT Nanoengineered Bulk Silicon for High Temperature Applications
Topological Nodal Lines in Metals
Tribological Properties of Carbon Nanotube Reinforced Natural Rubber Composites: Molecular Dynamics Study
Understanding Defect Tolerance and Grain Boundary Effect on Mechanical Properties of Nano-twinned Yttria-stabilized Tetragonal Zirconia

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