Publications

Displaying 26 - 50 of 52

Application of Data Science Tools to Quantify and Distinguish between Structures and Models in Molecular Dynamics Datasets

August 3, 2015

Author(s)

Surya R. Kalidindi, Joshua Gomberg, Zachary Trautt, Chandler Becker

Structure quantification is key to successful mining and extraction of core materials knowledge from both multiscale simulations as well as multiscale experiments. The main challenge stems from the need to transform the inherently high dimensional

Molecular dynamics investigation of the effects of tip-substrate interactions during nanoindentation

June 18, 2015

Author(s)

Francesca M. Tavazza, Thomas Senftle, Chenyu Zou, Chandler A. Becker, Adri van Duin

Nanoindentation in molecular dynamics simulations typically uses a much idealized indenter tip. This tip is often either a single sphere or collection of atoms, both of which are purely repulsive in their interactions with the substrate. It is also assumed

Thermodynamic modelling of liquids: CALPHAD approaches and contributions from statistical physics

December 20, 2013

Author(s)

Chandler A. Becker, J Agren, Marcello Baricco, Qing Chen, Sergei A. Decterov, Ursula R. Kattner, John Perepezko, Gernot Pottlacher, Malin Selleby

Here we describe current approaches to modelling liquids in CALPHAD. available experimental methods and results, and considerations in the use of molecular simulation and first-principles methods in thermodynamic modelling of liquids. We examine the two

Considerations for choosing and using force fields and interatomic potentials in materials science and engineering

October 31, 2013

Author(s)

Chandler A. Becker, Francesca M. Tavazza, Zachary T. Trautt, Robert A. Buarque de Macedo

Atomistic simulations are increasingly important in scientific and engineering application. However, the chosen potential affects the simulation answer, sometimes significantly. Here we give some examples of this dependence and outline a set of

Implications of the choice of interatomic potential on planar faults and surface properties in nickel

September 21, 2011

Author(s)

Chandler A. Becker, Francesca M. Tavazza, Lyle E. Levine

With the increasing use of molecular simulation to understand deformation mechanisms in transition metals, it is important to assess how well the simulations capture behavior both near equilibrium and under more extreme conditions. In particular, it is

Atomistic simulations for engineering: Potentials and challenges

July 1, 2011

Author(s)

Chandler A. Becker

Atomistic simulations, both electronic structure and non-quantum-mechanical methods such as molecular dynamics, are gaining in popularity and utility to treat a wide range of nanoscale phenomena and materials. These areas include catalysis, precipitation

The potential of atomistic simulations and the knowledgebase of interatomic models (KIM)

July 1, 2011

Author(s)

E Tadmor, R Elliott, James P. Sethna, R Miller, Chandler Becker

N/A (invited opinion)

Atomistic comparison of volume-dependent melt properties from four models of aluminum

September 8, 2010

Author(s)

Chandler A. Becker

With the increasing use of simulations in materials research and design, it is important to quantify differences between, and accuracy of, models used in these simulations. Here we present the results of such a comparison for four embedded-atom models of

Temperature dependence of the pre-wetting transition at anti-phase boundaries in Ni3Al from atomistic modeling

September 8, 2010

Author(s)

Chandler A. Becker, Yuri Mishin

Using an embedded-atom potential for Ni-Al alloys, we have examined interfacial properties of anti-phase boundaries (APBs) in the Ni3Al-based gamma phase for a range of temperatures between 700K and 1300K. These interfaces between different ordering

Atomistic Simulations of Crystal-Melt Interfaces in a Model Binary Alloy: Interfacial Free Energies, Adsorption Coefficients and Excess Entropy

February 24, 2009

Author(s)

Chandler A. Becker

Monte-Carlo and molecular-dynamics simulations are employed in a study of the equilibrium structural and thermodynamic properties of crystal-melt interfaces in a model binary alloy system described by Lennard-Jones interatomic interactions with zero size

Analysis of Semi-Empirical Interatomic Potentials Appropriate for Simulation of Crystalline and Liquid Al and Cu

September 30, 2008

Author(s)

M I. Mendelev, M J. Kramer, Chandler Becker, M Asta

The application of embedded atom method (EAM) interatomic potentials is the study of crystallization kinetics from deeply undercooled melts is investigated, focusing on two fcc metals: Al and Cu. For this application, in addition to the crystalline

The Pre-Wetting Transition at Anti-Phase Boundaries: An Atomistic Modeling Study of Ni(sub 3)Al

June 11, 2008

Author(s)

Chandler A. Becker, Yuri Mishin, William J. Boettinger

Using an embedded-atom model for NiAl alloys, we have examined interfacial properties of the Ni/Ni(sub3)Al system, concentrating on properties of the anti-phase boundaries. These interfaces between gamma prime phases can undergo a pre-wetting transition as

Crystal-Melt Interface Stresses: Atomistic Simulation Calculations for a Lennard-Jones Binary Alloy, Stillinger-Weber Si and Embedded Atom Method Ni

September 30, 2007

Author(s)

Chandler A. Becker, J J. Hoyt, D Buta, M Asta

Molecular-dynamics and Monte-Carlo simulations have been used to compute the crystal-melt interface stress (f) in a model Lennard-Jones (LF) binary alloy system, as well as for elemental Si and Ni modeled by many-body Stillinger-Weber and Embedded-Atom

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