{"id":{"repo_id":"vt","oai_identifier":"oai:vtechworks.lib.vt.edu:10919/41470"},"canonical_url":"https://search.dev.ndltd.org/etd/vt/oai:vtechworks.lib.vt.edu:10919/41470","repository":{"repo_id":"vt","name":"Virginia Tech","base_url":"https://vtechworks.lib.vt.edu/oai/request"},"display":{"title":"Computer simulation study of grain boundary structure in B2 NiAl","abstract":"In an effort to understand intrinsic grain boundary brittleness, computer simulation of grain boundary structures in ordered NiAl was carried out. The considered boundaries were boundaries of low reciprocal coincident site density Σ. The structural unit model was used to obtain a general picture of the grain boundary features in NiAl. Relation between the grain boundary stoichiometry and the energy was studied and it was found that the grain boundary energy increases with a higher aluminum content in the grain boundary. Thus, excess of aluminum in the grain boundary seems to make the material brittle. The grain boundaries obtained are relatively dense and grain boundary brittleness would not be expected to originate from large interstitial holes. However, the structures computed show a large spread in energy values and it is proposed that the observed brittleness is due to the appearance of high energy structures when dislocations arrive at the boundary.","abstract_html":"In an effort to understand intrinsic grain boundary brittleness, computer simulation of grain boundary structures in ordered NiAl was carried out. The considered boundaries were boundaries of low reciprocal coincident site density Σ. The structural unit model was used to obtain a general picture of the grain boundary features in NiAl. Relation between the grain boundary stoichiometry and the energy was studied and it was found that the grain boundary energy increases with a higher aluminum content in the grain boundary. Thus, excess of aluminum in the grain boundary seems to make the material brittle. The grain boundaries obtained are relatively dense and grain boundary brittleness would not be expected to originate from large interstitial holes. However, the structures computed show a large spread in energy values and it is proposed that the observed brittleness is due to the appearance of high energy structures when dislocations arrive at the boundary.","abstract_has_math":false,"creators":["Petton, Guy J."],"institution":"Virginia Tech","degree_name":"Master of Science","degree_level":"masters","degree_discipline":"Materials Engineering","degree_department":"Materials Engineering","school":null,"contributors":[],"advisors":[],"committee_chairs":[],"committee_members":[],"year":1990,"date_issued":"1990","date_published":"1990","updated_at":"2026-07-22T22:19:18Z","subjects":[],"languages":["en"],"rights":["In Copyright"],"rights_urls":["http://rightsstatements.org/vocab/InC/1.0/"],"identifier_entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["etd-03122009-040708"],"render_values":[{"text":"etd-03122009-040708","href":null,"code":true}]}]},"links":{"outbound_url":"http://hdl.handle.net/10919/41470","outbound_label":"Handle","outbound_source":"dc:identifier.uri"},"metadata_groups":[{"id":"people","label":"People","entries":[{"key":"dc:contributor.department","label":"Department","values":["Materials Engineering"]},{"key":"dc:creator","label":"Author","values":["Petton, Guy J."]}]},{"id":"academic_context","label":"Academic Context","entries":[{"key":"dc:date.accessioned","label":"Dc Date Accessioned","values":["2014-03-14T21:31:08Z"]},{"key":"dc:date.available","label":"Dc Date Available","values":["2014-03-14T21:31:08Z","2009-03-12"]},{"key":"dc:date.issued","label":"Date","values":["1990"]},{"key":"dc:publisher","label":"Institution","values":["Virginia Tech"]},{"key":"dc:type","label":"Dc Type","values":["Thesis"]},{"key":"dc:type.dcmitype","label":"Dc Type Dcmitype","values":["Text"]},{"key":"thesis:degree_discipline","label":"Discipline","values":["Materials Engineering"]},{"key":"thesis:degree_level","label":"Degree Level","values":["masters"]},{"key":"thesis:degree_name","label":"Degree Name","values":["Master of Science"]},{"key":"thesis:institution_name","label":"Thesis Institution Name","values":["Virginia Polytechnic Institute and State University"]}]},{"id":"language_rights","label":"Language and Rights","entries":[{"key":"dc:language.iso","label":"Language (ISO)","values":["en"]},{"key":"dc:rights","label":"Dc Rights","values":["In Copyright"]},{"key":"dc:rights.uri","label":"Rights URI","values":["http://rightsstatements.org/vocab/InC/1.0/"]}]},{"id":"identifiers","label":"Identifiers","entries":[{"key":"dc:identifier.other","label":"Dc Identifier Other","values":["etd-03122009-040708"]},{"key":"dc:identifier.uri","label":"Identifier URI","values":["http://hdl.handle.net/10919/41470"]}]},{"id":"additional","label":"Additional Metadata","entries":[{"key":"dc:description.abstract","label":"Abstract","values":["In an effort to understand intrinsic grain boundary brittleness, computer simulation of grain boundary structures in ordered NiAl was carried out. The considered boundaries were boundaries of low reciprocal coincident site density Σ. The structural unit model was used to obtain a general picture of the grain boundary features in NiAl. Relation between the grain boundary stoichiometry and the energy was studied and it was found that the grain boundary energy increases with a higher aluminum content in the grain boundary. Thus, excess of aluminum in the grain boundary seems to make the material brittle. The grain boundaries obtained are relatively dense and grain boundary brittleness would not be expected to originate from large interstitial holes. However, the structures computed show a large spread in energy values and it is proposed that the observed brittleness is due to the appearance of high energy structures when dislocations arrive at the boundary."]},{"key":"dc:description.degree","label":"Dc Description Degree","values":["Master of Science"]},{"key":"dc:format.medium","label":"Dc Format Medium","values":["BTD"]},{"key":"dc:format.mimetype","label":"Dc Format Mimetype","values":["application/pdf"]},{"key":"dc:title","label":"Title","values":["Computer simulation study of grain boundary structure in B2 NiAl"]}]}],"canonical_facts":{"dc:contributor.department":["Materials Engineering"],"dc:creator":["Petton, Guy J."],"dc:date.accessioned":["2014-03-14T21:31:08Z"],"dc:date.available":["2014-03-14T21:31:08Z","2009-03-12"],"dc:date.issued":["1990"],"dc:description.abstract":["In an effort to understand intrinsic grain boundary brittleness, computer simulation of grain boundary structures in ordered NiAl was carried out. The considered boundaries were boundaries of low reciprocal coincident site density Σ. The structural unit model was used to obtain a general picture of the grain boundary features in NiAl. Relation between the grain boundary stoichiometry and the energy was studied and it was found that the grain boundary energy increases with a higher aluminum content in the grain boundary. Thus, excess of aluminum in the grain boundary seems to make the material brittle. The grain boundaries obtained are relatively dense and grain boundary brittleness would not be expected to originate from large interstitial holes. However, the structures computed show a large spread in energy values and it is proposed that the observed brittleness is due to the appearance of high energy structures when dislocations arrive at the boundary."],"dc:description.degree":["Master of Science"],"dc:format.medium":["BTD"],"dc:format.mimetype":["application/pdf"],"dc:identifier.other":["etd-03122009-040708"],"dc:identifier.uri":["http://hdl.handle.net/10919/41470"],"dc:language.iso":["en"],"dc:publisher":["Virginia Tech"],"dc:rights":["In Copyright"],"dc:rights.uri":["http://rightsstatements.org/vocab/InC/1.0/"],"dc:title":["Computer simulation study of grain boundary structure in B2 NiAl"],"dc:type":["Thesis"],"dc:type.dcmitype":["Text"],"thesis:degree_discipline":["Materials Engineering"],"thesis:degree_level":["masters"],"thesis:degree_name":["Master of Science"],"thesis:institution_name":["Virginia Polytechnic Institute and State University"]},"updated_at":"2026-07-22T22:19:18Z"}