Hierarchical Bridging Between Ab Initio and Atomistic Level Computations: Calibrating the Modified Embedded Atom Method (MEAM) Potential (Part A)

Horstemeyer, M.F.; Hughes, Justin M.; Sukhija, Nitin; Lawrimore, William B.; Kim, Seong‐Gon; Cariño, Ricolindo L.; Baskes, M. I.

doi:10.1007/s11837-014-1244-0

Cited by 13 publications

(7 citation statements)

References 11 publications

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“…Hence, there are certain recommended combinations that can optimize the process [26]. A recommended sequence of calibration steps may be selected one-by-one from the menu for beginning users.…”

Section: Software Featuresmentioning

confidence: 99%

“…It allows a rigorous algorithm to be used to link target data and calibration parameters but also enables the user to specify fitting methods, manually define parameters, or emphasize accuracy of certain properties when fitting for a particular application. Previously, we introduced this software methodology in a more primitive form for Al as a test material [26] and performed a sensitivity and uncertainty analysis on our calibration approach [27]. Now, this software tool has been redesigned in a generalized form to work appropriately for all elements which the MEAM is applicable, regardless of their cohesive structure and to calibrate alloy parameters using binary and ternary data for all element combinations.…”

Section: Introductionmentioning

confidence: 99%

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The MEAM parameter calibration tool: an explicit methodology for hierarchical bridging between ab initio and atomistic scales

Barrett

Cariño

2016

Integr Mater Manuf Innov

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We developed a software package that incorporates integrated computational materials engineering principles to enable rapid development of new state-of-the-art atomistic potentials for metal behavior driven by ab initio and experimental data. The software features hand-tuning abilities as well as automated calibration of parameters to flexible target properties. Molecular statics simulations of target properties are done using a built-in LAMMPS library module to boost performance. The potential calibration method is flexible and intuitive allowing users to quickly develop potentials for complex alloys capturing a wide variety of behaviors. We demonstrate the validity of the software and technique by calibrating a new robust Mg potential.

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Section: Software Featuresmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

The MEAM parameter calibration tool: an explicit methodology for hierarchical bridging between ab initio and atomistic scales

Barrett

Cariño

2016

Integr Mater Manuf Innov

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“…A prior version of MPC [22,23] invokes a Python script that in turn executes LAMMPS-MEAM as a separate external program. The Python script also retrieves the relevant information to be returned to MPC from the LAMMPS-generated log file.…”

Section: Other Model Calibration Toolsmentioning

confidence: 99%

Case Studies in Using MATLAB to Build Model Calibration Tools for Multiscale Modeling

Cariño¹,

Horstemeyer²

2016

Applications From Engineering With MATLAB Concepts

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This chapter illustrates the versatility of MATLAB for building interactive end-user software applications to support the pedagogy of a multiscale modeling approach to computational materials engineering. The case studies presented here demonstrate how preexisting codes that model complex material behavior, even if written in compiled computer languages such as Fortran or C++, may be utilized as computational libraries for model calibration software tools built with MATLAB. Intended for students in computational engineering (mechanics and materials), these tools execute on personal computers without MATLAB if the MATLAB Runtime shared libraries are installed. Publications coauthored by students using these tools to calibrate material models and to investigate the performance of engineering materials indicate that the tools enable advances in engineering design from a computational engineering perspective.

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“…Previous 0 K sensitivity analyses have been performed using MEAM potentials (20)(21)(22). In addition, there have also been attempts to quantify MEAM uncertainty using confidence intervals around specific values to obtain an uncertainty interval for various ground state properties (23,24). To our knowledge, this is the first sensitivity analysis for elemental thermal properties and alloys, for which a new method of analyzing the effects that parameters have on the alloy properties has been developed.…”

Section: Introductionmentioning

confidence: 99%

Understanding the uncertainty of interatomic potentials’ parameters and formalism

Moore

Deo

Baskes

et al. 2017

Computational Materials Science

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A sensitivity analysis of the modified embedded atom method (MEAM) potential for bodycentered-cubic uranium and zirconium was performed in order to examine and understand the uncertainty in the parameters and formalism of the interatomic potential. The sensitivity analysis was conducted using one-at-a-time (OAT) sampling of the parameters and how they affected the ground state, thermal, and alloy structural and thermodynamic properties. The performed analysis was able to uncover the properties that can be easily varied or adjusted like the lattice constant, and the properties that had little variance like the heat capacity. The observed analysis on the ground state properties was found to correspond well with previously published results, after which the thermal and alloy properties were examined. A new method of categorizing changes in the alloy properties was developed that allows for the discrimination of bonding behaviors, determining if the strength of the bonding between atoms changed or if the manner in which they were bonded together changed.

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Hierarchical Bridging Between Ab Initio and Atomistic Level Computations: Calibrating the Modified Embedded Atom Method (MEAM) Potential (Part A)

Cited by 13 publications

References 11 publications

The MEAM parameter calibration tool: an explicit methodology for hierarchical bridging between ab initio and atomistic scales

The MEAM parameter calibration tool: an explicit methodology for hierarchical bridging between ab initio and atomistic scales

Case Studies in Using MATLAB to Build Model Calibration Tools for Multiscale Modeling

Understanding the uncertainty of interatomic potentials’ parameters and formalism

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