Computational Prediction of Superlubric Layered Heterojunctions

Structural superlubricity has attracted increasing interest in modern tribology. However, experimental identification of superlubric interfaces among the vast number of heterojunctions is a trial-and-error and time-consuming approach. In this work, based on the requirements on the in-plane stiffness...

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Published inACS applied materials & interfaces Vol. 13; no. 28; pp. 33600 - 33608
Main Authors Gao, Enlai, Wu, Bozhao, Wang, Yelingyi, Jia, Xiangzheng, Ouyang, Wengen, Liu, Ze
Format Journal Article
LanguageEnglish
Published American Chemical Society 21.07.2021
Subjects
Surfaces, Interfaces, and Applications
first-principles calculations
structural superlubricity
2D heterojunction
friction
computational prediction
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Abstract Structural superlubricity has attracted increasing interest in modern tribology. However, experimental identification of superlubric interfaces among the vast number of heterojunctions is a trial-and-error and time-consuming approach. In this work, based on the requirements on the in-plane stiffnesses of layered materials and the interfacial interactions at the sliding incommensurate interfaces of heterojunctions for structural superlubricity, we propose criteria for predicting structural superlubricity between heterojunctions. Based on these criteria, we identify 61 heterojunctions with potential superlubricity features from 208 candidates by screening the data of first-principles calculations. This work provides a universal route for accelerating the discovery of new superlubric heterojunctions.
AbstractList Structural superlubricity has attracted increasing interest in modern tribology. However, experimental identification of superlubric interfaces among the vast number of heterojunctions is a trial-and-error and time-consuming approach. In this work, based on the requirements on the in-plane stiffnesses of layered materials and the interfacial interactions at the sliding incommensurate interfaces of heterojunctions for structural superlubricity, we propose criteria for predicting structural superlubricity between heterojunctions. Based on these criteria, we identify 61 heterojunctions with potential superlubricity features from 208 candidates by screening the data of first-principles calculations. This work provides a universal route for accelerating the discovery of new superlubric heterojunctions.
Author Liu, Ze
Wang, Yelingyi
Gao, Enlai
Jia, Xiangzheng
Wu, Bozhao
Ouyang, Wengen
AuthorAffiliation Department of Engineering Mechanics, School of Civil Engineering
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  orcidid: 0000-0002-9906-5351
  surname: Liu
  fullname: Liu, Ze
  email: ze.liu@whu.edu.cn
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Cites_doi 10.1016/j.jmps.2010.08.001
10.1103/PhysRevB.69.155406
10.1039/c0cp02614j
10.1038/natrevmats.2016.61
10.1103/PhysRevB.13.5188
10.1021/acsnano.7b02240
10.1103/PhysRevB.53.2101
10.1103/PhysRevB.71.235415
10.1103/PhysRev.140.A1133
10.1038/nnano.2013.217
10.1103/PhysRevX.8.011050
10.1039/C8NR07963C
10.1063/1.4974085
10.1021/acs.jctc.9b00908
10.1103/PhysRevB.86.245434
10.1209/epl/i2003-10139-6
10.1021/acsami.0c05422
10.1103/PhysRevLett.103.196401
10.1016/0043-1648(93)90207-3
10.1364/PRJ.5.000662
10.1103/PhysRevLett.100.046102
10.1103/PhysRevB.50.17953
10.1103/PhysRevB.80.235428
10.1126/science.aaa4157
10.1038/s41467-020-18429-1
10.1103/PhysRevB.41.11837
10.1103/PhysRevB.48.10583
10.1126/science.272.5265.1158
10.1103/PhysRevLett.114.055501
10.1126/science.aad1080
10.1021/acs.jctc.6b00147
10.1103/RevModPhys.81.109
10.1038/nmat876
10.1103/PhysRev.136.B864
10.1103/RevModPhys.85.529
10.1038/s41565-017-0035-5
10.1038/nphys2954
10.1021/nl903868w
10.1063/1.3382344
10.1103/PhysRevB.68.104102
10.1021/ct200602x
10.1103/PhysRevB.85.205418
10.1103/PhysRevB.86.075444
10.1103/PhysRevMaterials.2.051003
10.1038/s41467-020-15446-y
10.1002/adma.201701474
10.1021/acs.nanolett.8b02848
10.1088/0022-3719/16/9/005
10.1103/PhysRevLett.92.126101
10.1021/jz301758c
10.1021/acs.nanolett.0c04722
10.1103/PhysRevLett.108.205503
10.1038/ncomms14029
10.1016/j.carbon.2020.12.041
10.1021/acs.jpcc.6b01496
10.1103/PhysRevLett.77.3865
10.1103/PhysRevB.99.165412
10.1038/s41563-018-0144-z
10.1103/PhysRevB.89.121103
10.1103/PhysRevLett.113.135504
10.1088/0953-8984/28/27/275201
10.1021/jp307469u
10.1103/PhysRevB.54.11169
10.1016/0039-6028(93)91022-H
10.1103/PhysRevB.94.081405
10.1016/j.commatsci.2012.12.026
10.1021/acs.nanolett.7b00871
10.1038/s41598-017-10522-8
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structural superlubricity
2D heterojunction
friction
computational prediction
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References ref9/cit9
ref45/cit45
ref3/cit3
ref27/cit27
ref63/cit63
ref56/cit56
Klimeš J. (ref65/cit65) 2009; 22
ref16/cit16
ref52/cit52
ref23/cit23
ref8/cit8
ref31/cit31
ref59/cit59
ref2/cit2
ref34/cit34
ref37/cit37
ref20/cit20
ref48/cit48
ref60/cit60
ref17/cit17
ref10/cit10
ref35/cit35
ref19/cit19
ref21/cit21
ref42/cit42
ref46/cit46
ref49/cit49
ref13/cit13
ref61/cit61
ref67/cit67
ref24/cit24
ref38/cit38
ref50/cit50
ref64/cit64
ref54/cit54
ref6/cit6
ref36/cit36
Liu D. (ref53/cit53) 2021
ref18/cit18
ref11/cit11
ref25/cit25
ref29/cit29
ref32/cit32
ref39/cit39
ref14/cit14
ref57/cit57
ref5/cit5
ref51/cit51
ref43/cit43
ref28/cit28
ref40/cit40
ref68/cit68
ref26/cit26
ref55/cit55
ref69/cit69
ref12/cit12
ref15/cit15
ref62/cit62
ref66/cit66
ref41/cit41
ref58/cit58
ref22/cit22
ref33/cit33
ref4/cit4
ref30/cit30
ref47/cit47
ref1/cit1
ref44/cit44
ref70/cit70
ref7/cit7
References_xml – ident: ref26/cit26
  doi: 10.1016/j.jmps.2010.08.001
– ident: ref28/cit28
  doi: 10.1103/PhysRevB.69.155406
– ident: ref45/cit45
  doi: 10.1039/c0cp02614j
– ident: ref54/cit54
  doi: 10.1038/natrevmats.2016.61
– ident: ref68/cit68
  doi: 10.1103/PhysRevB.13.5188
– ident: ref43/cit43
  doi: 10.1021/acsnano.7b02240
– ident: ref15/cit15
  doi: 10.1103/PhysRevB.53.2101
– ident: ref29/cit29
  doi: 10.1103/PhysRevB.71.235415
– ident: ref61/cit61
  doi: 10.1103/PhysRev.140.A1133
– ident: ref13/cit13
  doi: 10.1038/nnano.2013.217
– ident: ref37/cit37
  doi: 10.1103/PhysRevX.8.011050
– ident: ref24/cit24
  doi: 10.1039/C8NR07963C
– ident: ref48/cit48
  doi: 10.1063/1.4974085
– ident: ref42/cit42
  doi: 10.1021/acs.jctc.9b00908
– ident: ref46/cit46
  doi: 10.1103/PhysRevB.86.245434
– ident: ref16/cit16
  doi: 10.1209/epl/i2003-10139-6
– ident: ref47/cit47
  doi: 10.1021/acsami.0c05422
– ident: ref30/cit30
  doi: 10.1103/PhysRevLett.103.196401
– ident: ref2/cit2
  doi: 10.1016/0043-1648(93)90207-3
– volume: 22
  start-page: 022201
  year: 2009
  ident: ref65/cit65
  publication-title: J. Phys.: Condens. Matter
  contributor:
    fullname: Klimeš J.
– ident: ref55/cit55
  doi: 10.1364/PRJ.5.000662
– ident: ref14/cit14
  doi: 10.1103/PhysRevLett.100.046102
– ident: ref63/cit63
  doi: 10.1103/PhysRevB.50.17953
– ident: ref17/cit17
  doi: 10.1103/PhysRevB.80.235428
– ident: ref9/cit9
  doi: 10.1126/science.aaa4157
– ident: ref20/cit20
  doi: 10.1038/s41467-020-18429-1
– ident: ref1/cit1
  doi: 10.1103/PhysRevB.41.11837
– ident: ref3/cit3
  doi: 10.1103/PhysRevB.48.10583
– ident: ref6/cit6
  doi: 10.1126/science.272.5265.1158
– ident: ref18/cit18
  doi: 10.1103/PhysRevLett.114.055501
– ident: ref49/cit49
  doi: 10.1126/science.aad1080
– ident: ref41/cit41
  doi: 10.1021/acs.jctc.6b00147
– ident: ref50/cit50
  doi: 10.1103/RevModPhys.81.109
– ident: ref27/cit27
  doi: 10.1038/nmat876
– start-page: pp. 145–166
  volume-title: Superlubricity
  year: 2021
  ident: ref53/cit53
  contributor:
    fullname: Liu D.
– ident: ref60/cit60
  doi: 10.1103/PhysRev.136.B864
– ident: ref32/cit32
  doi: 10.1103/RevModPhys.85.529
– ident: ref38/cit38
  doi: 10.1038/s41565-017-0035-5
– ident: ref59/cit59
  doi: 10.1038/nphys2954
– ident: ref51/cit51
  doi: 10.1021/nl903868w
– ident: ref40/cit40
  doi: 10.1063/1.3382344
– ident: ref52/cit52
  doi: 10.1103/PhysRevB.68.104102
– ident: ref67/cit67
  doi: 10.1021/ct200602x
– ident: ref31/cit31
  doi: 10.1103/PhysRevB.85.205418
– ident: ref7/cit7
  doi: 10.1103/PhysRevB.86.075444
– ident: ref58/cit58
  doi: 10.1103/PhysRevMaterials.2.051003
– ident: ref25/cit25
  doi: 10.1038/s41467-020-15446-y
– ident: ref57/cit57
  doi: 10.1002/adma.201701474
– ident: ref35/cit35
  doi: 10.1021/acs.nanolett.8b02848
– ident: ref36/cit36
  doi: 10.1088/0022-3719/16/9/005
– ident: ref5/cit5
  doi: 10.1103/PhysRevLett.92.126101
– ident: ref21/cit21
  doi: 10.1021/jz301758c
– ident: ref34/cit34
  doi: 10.1021/acs.nanolett.0c04722
– ident: ref8/cit8
  doi: 10.1103/PhysRevLett.108.205503
– ident: ref12/cit12
  doi: 10.1038/ncomms14029
– ident: ref56/cit56
  doi: 10.1016/j.carbon.2020.12.041
– ident: ref39/cit39
  doi: 10.1021/acs.jpcc.6b01496
– ident: ref64/cit64
  doi: 10.1103/PhysRevLett.77.3865
– ident: ref19/cit19
  doi: 10.1103/PhysRevB.99.165412
– ident: ref23/cit23
  doi: 10.1038/s41563-018-0144-z
– ident: ref66/cit66
  doi: 10.1103/PhysRevB.89.121103
– ident: ref33/cit33
  doi: 10.1103/PhysRevLett.113.135504
– ident: ref44/cit44
  doi: 10.1088/0953-8984/28/27/275201
– ident: ref70/cit70
  doi: 10.1021/jp307469u
– ident: ref62/cit62
  doi: 10.1103/PhysRevB.54.11169
– ident: ref4/cit4
  doi: 10.1016/0039-6028(93)91022-H
– ident: ref10/cit10
  doi: 10.1103/PhysRevB.94.081405
– ident: ref69/cit69
  doi: 10.1016/j.commatsci.2012.12.026
– ident: ref11/cit11
  doi: 10.1021/acs.nanolett.7b00871
– ident: ref22/cit22
  doi: 10.1038/s41598-017-10522-8
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Title Computational Prediction of Superlubric Layered Heterojunctions
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