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Article: On stress calculations in atomistic simulations

TitleOn stress calculations in atomistic simulations
Authors
Issue Date2006
PublisherInstitute 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?
AbstractA 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 Identifierhttp://hdl.handle.net/10722/75671
ISSN
2015 Impact Factor: 1.859
2015 SCImago Journal Rankings: 1.091
ISI Accession Number ID
References

 

DC FieldValueLanguage
dc.contributor.authorSun, ZHen_HK
dc.contributor.authorWang, XXen_HK
dc.contributor.authorSoh, AKen_HK
dc.contributor.authorWu, HAen_HK
dc.date.accessioned2010-09-06T07:13:26Z-
dc.date.available2010-09-06T07:13:26Z-
dc.date.issued2006en_HK
dc.identifier.citationModelling And Simulation In Materials Science And Engineering, 2006, v. 14 n. 3, p. 423-431en_HK
dc.identifier.issn0965-0393en_HK
dc.identifier.urihttp://hdl.handle.net/10722/75671-
dc.description.abstractA 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.languageengen_HK
dc.publisherInstitute of Physics Publishing. The Journal's web site is located at http://www.iop.org/journals/msmseen_HK
dc.relation.ispartofModelling and Simulation in Materials Science and Engineeringen_HK
dc.titleOn stress calculations in atomistic simulationsen_HK
dc.typeArticleen_HK
dc.identifier.openurlhttp://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+simulationsen_HK
dc.identifier.emailSoh, AK:aksoh@hkucc.hku.hken_HK
dc.identifier.authoritySoh, AK=rp00170en_HK
dc.description.naturelink_to_subscribed_fulltext-
dc.identifier.doi10.1088/0965-0393/14/3/006en_HK
dc.identifier.scopuseid_2-s2.0-33645739396en_HK
dc.identifier.hkuros116470en_HK
dc.relation.referenceshttp://www.scopus.com/mlt/select.url?eid=2-s2.0-33645739396&selection=ref&src=s&origin=recordpageen_HK
dc.identifier.volume14en_HK
dc.identifier.issue3en_HK
dc.identifier.spage423en_HK
dc.identifier.epage431en_HK
dc.identifier.isiWOS:000237813100006-
dc.publisher.placeUnited Kingdomen_HK
dc.identifier.scopusauthoridSun, ZH=22981699200en_HK
dc.identifier.scopusauthoridWang, XX=7501854488en_HK
dc.identifier.scopusauthoridSoh, AK=7006795203en_HK
dc.identifier.scopusauthoridWu, HA=8980446400en_HK

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