BRIDGING THE GAP: TOWARD MORE ACCURATE MULTISCALE MODELS OF MATERIALS

Chandler A. Becker

Atomistic simulation methods are attractive due to the relatively low cost of 
computational power, the potential to quickly evaluate candidate materials for further study, and the ability to examine properties which are difficult or 
impossible to measure experimentally (e.g. surface properties of nanoparticles).  
However, the wide range in the quality of models for interatomic interaction of 
metals and alloys is a barrier to their wider adoption by industry.  Since no 
standard set of evaluations exists to facilitate direct comparison by users, it 
can be difficult and time-consuming for an industrial researcher to determine 
whether an implementation is adequate for the problem under consideration.  In 
order to make these methods more widely useable, MSEL is working with developers
and users to provide standard evaluation methods, a database of interatomic potentials of the embedded-atom form, and available experimental data and first-
principles calculations.  Initially, we are examining two models of copper by evaluating properties such as radial distribution functions, thermal expansions, 
and liquid diffusion coefficients.  Later research will evaluate other thermodynamic, kinetic, and mechanical properties.

Author information:

Chandler A. Becker

Mentor: Jonathan Guyer

Metallurgy Division (855), MSEL

Building 223/B162

MS 8555

Tel: 301/975-5344

Fax: 301/975-4553

cbecker@nist.gov

Sigma Xi? No.

Category: Materials