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Uncertainty quantification of molecular dynamics models.

Book ·

Abstract not provided.

Research Organization:
Sandia National Laboratories (SNL-NM), Albuquerque, NM (United States)
Sponsoring Organization:
USDOE National Nuclear Security Administration (NNSA)
DOE Contract Number:
AC04-94AL85000
OSTI ID:
1392197
Report Number(s):
SAND2017-1544B; 654273
Country of Publication:
United States
Language:
English

References (24)

Statistical approaches to forcefield calibration and prediction uncertainty in molecular simulation journal February 2011
Mechanical properties of thin films journal November 1989
Strain relaxation in ultrathin films: A modified theory of misfit-dislocation energetics journal May 1993
Uncertainty propagation in a multiscale model of nanocrystalline plasticity journal September 2011
Theoretical investigations of a highly mismatched interface: SiC/Si(001) journal November 2003
Uncertainty Quantification in Materials Modeling journal June 2014
Stillinger-Weber potential for the II-VI elements Zn-Cd-Hg-S-Se-Te journal August 2013
Finite element analysis of an atomistically derived cohesive model for brittle fracture journal August 2011
Atomistic calculations of dislocation core energy in aluminium journal February 2017
Interatomic Forces in Condensed Matter book October 2003
An embedded-atom method interatomic potential for Pd–H alloys journal March 2008
Molecular-dynamics-based cohesive zone law for brittle interfacial fracture under mixed loading conditions: Effects of elastic constant mismatch journal September 2009
Towards more accurate molecular dynamics calculation of thermal conductivity: Case study of GaN bulk crystals journal March 2009
Understanding the uncertainty of interatomic potentials’ parameters and formalism journal January 2017
Fast Parallel Algorithms for Short-Range Molecular Dynamics journal March 1995
An analytical bond-order potential for the aluminum copper binary system journal September 2016
Polymorphic transitions in single crystals: A new molecular dynamics method journal December 1981
Interfacial stability and misfit dislocation formation in InAs/GaAs(110) heteroepitaxy journal August 1998
Atomic structure of dislocation cores in GaN journal May 2002
Molecular Dynamics Simulations of Hydrogen Diffusion in Aluminum journal March 2016
Canonical dynamics: Equilibrium phase-space distributions journal March 1985
Uncertainty Quantification in Multiscale Simulation of Materials: A Prospective journal July 2013
An atomistically validated continuum model for strain relaxation and misfit dislocation formation journal June 2016
Defect character at grain boundary facet junctions: Analysis of an asymmetric Σ = 5 grain boundary in Fe journal February 2017

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