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Title: Systems and methods for designing new materials for superlubricity

Abstract

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.

Inventors:
; ; ; ;
Issue Date:
Research Org.:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1892565
Patent Number(s):
11232241
Application Number:
16/036,039
Assignee:
UChicago Argonne, LLC (Chicago, IL)
Patent Classifications (CPCs):
G - PHYSICS G06 - COMPUTING G06F - ELECTRIC DIGITAL DATA PROCESSING
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Patent
Resource Relation:
Patent File Date: 07/16/2018
Country of Publication:
United States
Language:
English

Citation Formats

Narayanan, Badri, Sankaranarayanan, Subramanian, Sumant, Anirudha V., Cherukara, Mathew J., and Berman, Diana. Systems and methods for designing new materials for superlubricity. United States: N. p., 2022. Web.
Narayanan, Badri, Sankaranarayanan, Subramanian, Sumant, Anirudha V., Cherukara, Mathew J., & Berman, Diana. Systems and methods for designing new materials for superlubricity. United States.
Narayanan, Badri, Sankaranarayanan, Subramanian, Sumant, Anirudha V., Cherukara, Mathew J., and Berman, Diana. Tue . "Systems and methods for designing new materials for superlubricity". United States. https://www.osti.gov/servlets/purl/1892565.
@article{osti_1892565,
title = {Systems and methods for designing new materials for superlubricity},
author = {Narayanan, Badri and Sankaranarayanan, Subramanian and Sumant, Anirudha V. and Cherukara, Mathew J. and Berman, Diana},
abstractNote = {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.},
doi = {},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2022},
month = {1}
}

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