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 = {Tue Jan 25 00:00:00 EST 2022},
month = {Tue Jan 25 00:00:00 EST 2022}
}
Works referenced in this record:
Generalized Gradient Approximation Made Simple
journal, October 1996
- Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias
- Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868
Catalytic graphitization of carbons by various metals
journal, January 1979
- Ōya, Asao; Ōtani, Sugio
- Carbon, Vol. 17, Issue 2
The properties and applications of nanodiamonds
journal, December 2011
- Mochalin, Vadym N.; Shenderova, Olga; Ho, Dean
- Nature Nanotechnology, Vol. 7, Issue 1
High Throughput Preparation of Lubricating Oil Compositions for Combinatorial Libraries
patent-application, May 2005
- Wollenberg, Robert H.; Balk, Thomas J.
- US Patent Application 10/699,510; 2005/0095714
Surface for Reduced Friction and Wear and Method of Making the Same
patent-application, January 2010
- Buehler, Jane E.; Bowles, Kay Dean; Bowles, Wade
- US Patent Application 11/477569; 20100011826
Synthesis of diamondlike carbon films with superlow friction and wear properties
journal, July 2000
- Erdemir, A.; Eryilmaz, O. L.; Fenske, G.
- Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, Vol. 18, Issue 4
Methods and systems for enabling simulation of aging effect of a chrono-rheological material in computer aided engineering analysis
patent, October 2012
- Feng, William W.; Hallquist, John O.
- US Patent Document 8,296,109
Water-Dilutable Antifriction Lacquer for Coating Engine Pistons
patent-application, May 2012
- Jung, Christian; Reitenspies, Jurgen
- US Patent Application 13/318231; 20120118255
Graphene: a new emerging lubricant
journal, January 2014
- Berman, Diana; Erdemir, Ali; Sumant, Anirudha V.
- Materials Today, Vol. 17, Issue 1
Mass spectrum of sulfur vapor
journal, October 1956
- Bradt, Paul; Mohler, Fred L.; Dibeler, Vernon H.
- Journal of Research of the National Bureau of Standards, Vol. 57, Issue 4
Graphite microfluids
patent-application, June 2011
- Chen, Gang; Zheng, Ruiting; Gao, Jinwei
- US Patent Application 12/638135; 20110140033
The CO coadsorption and reactions of sulfur, hydrogen and oxygen on clean and sulfided Mo(100) and on MoS2(0001) crystal faces
journal, May 1984
- Farias, M. H.; Gellman, A. J.; Somorjai, G. A.
- Surface Science, Vol. 140, Issue 1
ELNES study of carbon K-edge spectra of plasma deposited carbon films
journal, January 2004
- Hamon, Ann-Lenaig; Verbeeck, Jo; Schryvers, Dominique
- Journal of Materials Chemistry, Vol. 14, Issue 13
High Aspect Boron Nitride, Methods, and Composition Containing the Same
patent-application, November 2016
- Qu, Hao; Murugaiah, Anand; Xiang, Bei
- US Patent Application 15/109869; 20160325994
Few layer graphene to reduce wear and friction on sliding steel surfaces
journal, April 2013
- Berman, Diana; Erdemir, Ali; Sumant, Anirudha V.
- Carbon, Vol. 54
Carbon-based tribofilms from lubricating oils
journal, August 2016
- Erdemir, Ali; Ramirez, Giovanni; Eryilmaz, Osman L.
- Nature, Vol. 536, Issue 7614
Superlubricity in centimetres-long double-walled carbon nanotubes under ambient conditions
journal, November 2013
- Zhang, Rufan; Ning, Zhiyuan; Zhang, Yingying
- Nature Nanotechnology, Vol. 8, Issue 12
Method to determine predictive tests and device applying same to lubricant formulations
patent, June 2008
- Kaldor, Andrew; Jackson, Andrew; Francisco, Manuel A.
- US Patent Document 7,392,142
High throughput screening methods for fuel compositions
patent-application, August 2005
- Wollenberg, Robert H.
- US Patent Application 10/779419; 20050182572
Lubricating Composition Containing a Malic Acid Derivative
patent-application, May 2012
- Basu, Shubhamita
- US Patent Application 13/319127; 20120115761
Superlubricating Graphene Films
patent-application, January 2014
- Sumant, Anirudha V.; Erdemir, Ali; Choi, Junho
- US Patent Application 13/553484; 20140023864
Macroscale superlubricity enabled by graphene nanoscroll formation
journal, May 2015
- Berman, D.; Deshmukh, S. A.; Sankaranarayanan, S. K. R. S.
- Science, Vol. 348, Issue 6239
Global energy consumption due to friction in passenger cars
journal, March 2012
- Holmberg, Kenneth; Andersson, Peter; Erdemir, Ali
- Tribology International, Vol. 47
Controlled synthesis and transfer of large area heterostructures made of bilayer and multilayer transition metal dichalocogenides
patent, October 2017
- Terrones, Humberto; Terrones, Mauricio; Elias, Ana Laura
- US Patent Document 9,806,164
Determination of Size, Morphology, and Nitrogen Impurity Location in Treated Detonation Nanodiamond by Transmission Electron Microscopy
journal, July 2009
- Turner, Stuart; Lebedev, Oleg I.; Shenderova, Olga
- Advanced Functional Materials, Vol. 19, Issue 13
Super-low friction and super-elastic hydrogenated carbon films originated from a unique fullerene-like nanostructure
journal, April 2008
- Wang, Chengbing; Yang, Shengrong; Wang, Qi
- Nanotechnology, Vol. 19, Issue 22
Graphene as a protective coating and superior lubricant for electrical contacts
journal, December 2014
- Berman, Diana; Erdemir, Ali; Sumant, Anirudha V.
- Applied Physics Letters, Vol. 105, Issue 23
Superlubricating Graphene and Graphene Oxide Films
patent-application, July 2015
- Sumant, Anirudha V.; Erdemir, Ali; Choi, Junho
- US Patent Application 14/415499; 20150197701
Stable nanocrystalline metal alloy coatings with ultra-low wear
patent, September 2020
- Argibay, Nicolas; Chandross, Michael E.; Adams, David P.
- US Patent Document 10,763,000
Iterative simulation with DFT and non-DFT
patent, December 2017
- Liu, Jie; Moroz, Victor; Shaughnessy-Culver, Michael C.
- US Patent Document 9,836,563
Simulation scaling with DFT and non-DFT
patent, January 2018
- Liu, Jie; Moroz, Victor; Shaughnessy-Culver, Michael C.
- US Patent Document 9,881,111
High Throughput Screening Methods For Lubricating Oil Compositions
patent-application, May 2005
- Wollenberg, Robert H.; Balk, Thomas J.
- US Patent Application 10/699509; 20050092072
Lubricant and Synergistic Additive Formulation
patent-application, May 2012
- Ivanov, Michail Grigorievich; Deev, Leonid Evgenievich; Shenderova, Olga
- US Patent Application 13/386221; 20120122743
Superlow friction behavior of diamond-like carbon coatings: Time and speed effects
journal, April 2001
- Heimberg, J. A.; Wahl, K. J.; Singer, I. L.
- Applied Physics Letters, Vol. 78, Issue 17
Automated intelligent system for lubricant manufacture optimization
patent, March 2010
- Gao, Jason Z.; Calcavecchio, Peter; Hafez, Medi M.
- US Patent Document 7,684,933
Thermal and/or electrical conductivity control in suspensions
patent-application, September 2011
- Zheng, Ruiting; Gao, Jinwei; Chen, Gang
- US Patent Application 12/720382; 20110220841
Superlubricating graphene and graphene oxide films
patent, February 2018
- Sumant, Anirudha V.; Erdemir, Ali; Choi, Junho
- US Patent Document 9,890,345
Carbon nanoparticle-containing hydrophilic nanofluid with enhanced thermal conductivity
patent-application, December 2008
- Hong, Haiping; Wensel, Jesse
- US Patent Application 11/810303; 20080302998
Nano graphene-modified lubricant
patent-application, February 2011
- Zhamu, Aruna; Jang, Bor Z.
- US Patent Application 12/583320; 20110046027
Method of Supplying Lubrication Oil in Cold Rolling
patent-application, May 2008
- Takahama, Yoshiki; Shiraishi, Toshiyuki; Ogawa, Shigeru
- US Patent Application 11/791286; 20080116011
Low Friction Wear Resistant Graphene Films
patent-application, August 2018
- Sumant, Anirudha V.; Erdemir, Ali; Berman, Diana
- US Patent Application 15/428387; 20180223208
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996
- Kresse, G.; Furthmüller, J.
- Physical Review B, Vol. 54, Issue 16, p. 11169-11186
Reduced wear and friction enabled by graphene layers on sliding steel surfaces in dry nitrogen
journal, August 2013
- Berman, Diana; Erdemir, Ali; Sumant, Anirudha V.
- Carbon, Vol. 59
Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional
journal, March 1999
- Ernzerhof, Matthias; Scuseria, Gustavo E.
- The Journal of Chemical Physics, Vol. 110, Issue 11
Tribology of diamond-like carbon films: recent progress and future prospects
journal, September 2006
- Erdemir, Ali; Donnet, Christophe
- Journal of Physics D: Applied Physics, Vol. 39, Issue 18
EELS analysis of vacuum arc-deposited diamond-like films
journal, June 1988
- Berger, S. D.; McKenzie, D. R.; Martin, P. J.
- Philosophical Magazine Letters, Vol. 57, Issue 6
Wear Reduction in FDB by Enhancing Lubricants with Nanoparticles
patent-application, February 2009
- Khan, Raquib Uddin
- US Patent Application 11/832332; 20090033164
Laser-Driven Acoustic Desorption of Organic Molecules from Back-Irradiated Solid Foils
journal, November 2007
- Zinovev, Alexander V.; Veryovkin, Igor V.; Moore, Jerry F.
- Analytical Chemistry, Vol. 79, Issue 21
Performance of the Vienna ab initio simulation package (VASP) in chemical applications
journal, April 2003
- Sun, Guangyu; Kürti, Jenö; Rajczy, Péter
- Journal of Molecular Structure: THEOCHEM, Vol. 624, Issue 1-3
Low Friction Wear Resistant Graphene Films
patent-application, December 2015
- Sumant, Anirudha V.; Berman, Diana; Erdemir, Ali
- US Patent Application 14/309366; 20150367381
Diamond-like carbon films and uses thereof
patent-application, November 2019
- Argibay, Nicholas; Dugger, Michael T.; Chandross, Michael E.
- US Patent Application 16/418678; 20190352773
Low friction wear resistant graphene films
patent, February 2017
- Sumant, Anirudha V.; Berman, Diana; Erdemir, Ali
- US Patent Document 9,561,526
High Carbon Grade Graphite Block and a Method to Make It
patent-application, December 2015
- Chiu, Gordon; Sung, Teresa; McCloskey, Jay Walter
- US Patent Application 14/307,583; 2015/0368436
Van der Waals pressure and its effect on trapped interlayer molecules
journal, July 2016
- Vasu, K. S.; Prestat, E.; Abraham, J.
- Nature Communications, Vol. 7, Issue 1
Silicene growth through island migration and coalescence
journal, January 2017
- Cherukara, Mathew J.; Narayanan, Badri; Chan, Henry
- Nanoscale, Vol. 9, Issue 29
Practical Method and Means for Mechanosynthesis and Assembly of Precise Nanostructures and Materials Including Diamond, Programmable Systems for Performing Same; Devices and Systems Produced Thereby, and Applications Thereof
patent-application, March 2009
- Rabani, Eli Michael
- US Patent Application 12/070,489; 2009/0056802
From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999
- Kresse, G.; Joubert, D.
- Physical Review B, Vol. 59, Issue 3, p. 1758-1775
Superlubricity of two-dimensional fluorographene/MoS 2 heterostructure: a first-principles study
journal, September 2014
- Wang, Lin-Feng; Ma, Tian-Bao; Hu, Yuan-Zhong
- Nanotechnology, Vol. 25, Issue 38
First-principles and classical molecular dynamics simulation of shocked polymers
journal, February 2010
- Mattsson, Thomas R.; Lane, J. Matthew D.; Cochrane, Kyle R.
- Physical Review B, Vol. 81, Issue 5
Sulfur as an important co-factor in the formation of multilayer graphene in the thermolyzed asphalt reaction
journal, January 2012
- Xie, Yuqun; McAllister, Simon D.; Hyde, Seth A.
- Journal of Materials Chemistry, Vol. 22, Issue 12
Mechanisms of antiwear tribofilm growth revealed in situ by single-asperity sliding contacts
journal, March 2015
- Gosvami, N. N.; Bares, J. A.; Mangolini, F.
- Science, Vol. 348, Issue 6230
Lubricant Compositions and Processes for Preparing the Same
patent-application, December 2013
- Tsou, Andy Haishung; Minak-Bernero, Vera; Webster, Martin N.
- US Patent Application 13/486345; 20130324447
Method and System of Product Development Process for Chemical Compositions Using High Volume Modeling
patent-application, May 2005
- Wollenberg, Robert H.; Balk, Thomas J.
- US Patent Application 10/699506; 20050096895
Achieving superlubricity in DLC films by controlling bulk, surface, and tribochemistry
journal, June 2014
- Erdemir, Ali; Eryilmaz, Osman
- Friction, Vol. 2, Issue 2
Method of Producing Graphene Oxide and Its Uses
patent-application, July 2013
- Kinloch, Ian; Young, Robert; Rourke, Jonathan
- US Patent Application 13/878057; 20130190449
Thin films of fullerene-like MoS2 nanoparticles with ultra-low friction and wear
journal, September 2000
- Chhowalla, Manish; Amaratunga, Gehan A. J.
- Nature, Vol. 407, Issue 6801
Compositions comprising a plurality of discrete nanostructures and related articles and methods
patent-application, November 2019
- Hunter, Ian W.; Swager, Timothy M.; Jeon, Intak
- US Patent Application 16/401563; 20190337806
Approaching chemical accuracy with density functional calculations: Diatomic energy corrections
journal, February 2013
- Grindy, Scott; Meredig, Bryce; Kirklin, Scott
- Physical Review B, Vol. 87, Issue 7
Fast Parallel Algorithms for Short-Range Molecular Dynamics
journal, March 1995
- Plimpton, Steve
- Journal of Computational Physics, Vol. 117, Issue 1
Process for machining metal and high performance aqueous lubricant therefor
patent-application, August 2006
- Yamamoto, Osamu
- US Patent Application 11/047622; 20060172897
Temperature Maps for Frictional Heating in Dry Sliding
journal, January 1991
- Ashby, M. F.; Abulawi, J.; Kong, H. S.
- Tribology Transactions, Vol. 34, Issue 4
Carbon nanoparticle-containing lubricant and grease
patent-application, July 2007
- Hong, Haiping; Marquis, Fernand D.S.; Waynick, John Andrew
- US Patent Application 11/332679; 20070158609
Elastic bending modulus of single-layer molybdenum disulfide (MoS 2 ): finite thickness effect
journal, October 2013
- Jiang, Jin-Wu; Qi, Zenan; Park, Harold S.
- Nanotechnology, Vol. 24, Issue 43