Browsing Atomistic Simulations by Author "National Institute of Standards and Technology"
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Evaluating error with atomistic simulations: the effect of potential and calculation methodology on the modeling of lattice and elastic constants
Hale, Lucas M.; Trautt, Zachary T.; Becker, Chandler A.Atomistic simulations using classical interatomic potentials are powerful investigative tools linking atomic structures to dynamic properties and behaviors. It is well known that different interatomic potentials produce ... -
Facilitating the selection and creation of accurate interatomic potentials with robust tools and characterization
Trautt, Zachary; Becker, Chandler; Tavazza, Francesca (2014-12-08)The Materials Genome Initiative seeks to significantly decrease the cost and time of development of new materials. Within the domain of atomistic simulations, several roadblocks stand in the way of reaching this goal. While ...