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- Publisher Website: 10.1088/0965-0393/14/3/006
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Article: On stress calculations in atomistic simulations
Title | On stress calculations in atomistic simulations |
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Authors | |
Issue Date | 2006 |
Publisher | Institute of Physics Publishing. The Journal's web site is located at http://www.iop.org/journals/msmse |
Citation | Modelling And Simulation In Materials Science And Engineering, 2006, v. 14 n. 3, p. 423-431 How to Cite? |
Abstract | A systematic comparison between the decomposed virial formula and the Tsai formula shows that they are mathematically equivalent in calculating the overall average stress of an atomistic system. But in the case of calculating local stress distribution, the former gives ambiguous results, e.g. it gives nonzero normal stress at free surfaces and it typically 'underestimates' the inhomogeneity of microstructures and deformations in material. With a highly degenerate atomic chain model, we show mathematically that the results obtained by the decomposed virial formula are accurate only if the deformation is homogeneous within the neighbourhood of an interaction-cutoff radius, centred at the atomic site considered. Thus it is worth noting that the Tsai formula is more adequate for calculating both the overall average stress and local stress distribution. © 2006 IOP Publishing Ltd. |
Persistent Identifier | http://hdl.handle.net/10722/75671 |
ISSN | 2023 Impact Factor: 1.9 2023 SCImago Journal Rankings: 0.501 |
ISI Accession Number ID | |
References |
DC Field | Value | Language |
---|---|---|
dc.contributor.author | Sun, ZH | en_HK |
dc.contributor.author | Wang, XX | en_HK |
dc.contributor.author | Soh, AK | en_HK |
dc.contributor.author | Wu, HA | en_HK |
dc.date.accessioned | 2010-09-06T07:13:26Z | - |
dc.date.available | 2010-09-06T07:13:26Z | - |
dc.date.issued | 2006 | en_HK |
dc.identifier.citation | Modelling And Simulation In Materials Science And Engineering, 2006, v. 14 n. 3, p. 423-431 | en_HK |
dc.identifier.issn | 0965-0393 | en_HK |
dc.identifier.uri | http://hdl.handle.net/10722/75671 | - |
dc.description.abstract | A systematic comparison between the decomposed virial formula and the Tsai formula shows that they are mathematically equivalent in calculating the overall average stress of an atomistic system. But in the case of calculating local stress distribution, the former gives ambiguous results, e.g. it gives nonzero normal stress at free surfaces and it typically 'underestimates' the inhomogeneity of microstructures and deformations in material. With a highly degenerate atomic chain model, we show mathematically that the results obtained by the decomposed virial formula are accurate only if the deformation is homogeneous within the neighbourhood of an interaction-cutoff radius, centred at the atomic site considered. Thus it is worth noting that the Tsai formula is more adequate for calculating both the overall average stress and local stress distribution. © 2006 IOP Publishing Ltd. | en_HK |
dc.language | eng | en_HK |
dc.publisher | Institute of Physics Publishing. The Journal's web site is located at http://www.iop.org/journals/msmse | en_HK |
dc.relation.ispartof | Modelling and Simulation in Materials Science and Engineering | en_HK |
dc.title | On stress calculations in atomistic simulations | en_HK |
dc.type | Article | en_HK |
dc.identifier.openurl | http://library.hku.hk:4550/resserv?sid=HKU:IR&issn=0965-0393&volume=14&issue=3&spage=423&epage=431&date=2006&atitle=On+stress+calculations+in+atomistic+simulations | en_HK |
dc.identifier.email | Soh, AK:aksoh@hkucc.hku.hk | en_HK |
dc.identifier.authority | Soh, AK=rp00170 | en_HK |
dc.description.nature | link_to_subscribed_fulltext | - |
dc.identifier.doi | 10.1088/0965-0393/14/3/006 | en_HK |
dc.identifier.scopus | eid_2-s2.0-33645739396 | en_HK |
dc.identifier.hkuros | 116470 | en_HK |
dc.relation.references | http://www.scopus.com/mlt/select.url?eid=2-s2.0-33645739396&selection=ref&src=s&origin=recordpage | en_HK |
dc.identifier.volume | 14 | en_HK |
dc.identifier.issue | 3 | en_HK |
dc.identifier.spage | 423 | en_HK |
dc.identifier.epage | 431 | en_HK |
dc.identifier.isi | WOS:000237813100006 | - |
dc.publisher.place | United Kingdom | en_HK |
dc.identifier.scopusauthorid | Sun, ZH=22981699200 | en_HK |
dc.identifier.scopusauthorid | Wang, XX=7501854488 | en_HK |
dc.identifier.scopusauthorid | Soh, AK=7006795203 | en_HK |
dc.identifier.scopusauthorid | Wu, HA=8980446400 | en_HK |
dc.identifier.issnl | 0965-0393 | - |