Systems and methods for designing new materials for superlubricity

Narayanan, Badri; Sankaranarayanan, Subramanian; Sumant, Anirudha V.; Cherukara, Mathew J.; Berman, Diana

Title: Systems and methods for designing new materials for superlubricity

Patent · Tue Jan 25 00:00:00 EST 2022

OSTI ID:1892565

Narayanan, Badri; Sankaranarayanan, Subramanian; Sumant, Anirudha V.; Cherukara, Mathew J.; Berman, Diana

A method for designing new materials for superlubricity comprises developing, on a computational system, a computational supercell comprising x unit cells of a base material, each unit cell comprising y atoms of the base material. The computational system replaces randomly chosen z atoms of the base material with an impurity atom of an impurity material to form a candidate material. The computational system determines volumetric strain of the candidate material. In response to the volumetric strain exceeding a predetermined threshold, the computational system determines that the candidate material has superlubricity. The computational system displays the candidate material to a user if the candidate material has superlubricity.

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Research Organization:: Argonne National Laboratory (ANL), Argonne, IL (United States)

Sponsoring Organization:: USDOE

DOE Contract Number:: AC02-06CH11357

Assignee:: UChicago Argonne, LLC (Chicago, IL)

Patent Number(s):: 11,232,241

Application Number:: 16/036,039

OSTI ID:: 1892565

Resource Relation:: Patent File Date: 07/16/2018

Country of Publication:: United States

Language:: English

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