Name: solute strengthening of prism edge locations in Mg alloys
License: CC-BY-4.0

Dataset

solute_strengthening_of_prism_edge_locations_in_Mg_alloys

Name	solute_strengthening_of_prism_edge_locations_in_Mg_alloys
Extended ID	solute_strengthening_of_prism_edge_locations_in_Mg_alloys__Niazi-Curtin__DS_b4o9n4n8b7sp_0
Description	This dataset includes Mg and Mg-Zn alloy structures with solute atoms at the prism edge locations. The dataset was created to study the strengthening effect of solute atoms at the prism edge locations in Mg alloys.
Authors	Masoud Rahbar Niazi W. A Curtin
DOI	10.60732/95b38454 https://commons.datacite.org/doi.org/10.60732/95b38454 https://doi.datacite.org/dois/10.60732%2F95b38454 https://doi.org/10.60732/95b38454 Cite as: Niazi, M. R., and Curtin, W. A. "solute strengthening of prism edge locations in Mg alloys." ColabFit, 2024. https://doi.org/10.60732/95b38454. For other citation formats, see the DataCite Fabrica page for this dataset.
Calculated Property Types	atomic_forces cauchy_stress energy
Elements	Mg (99.6%) Zn (0.4%)
Number of Configurations	94
Number of Atoms	28,615
Links	https://doi.org/10.24435/materialscloud:1e-c7 http://doi.org/10.1016/j.euromechsol.2023.105128
Configuration Sets by Name	solute_strengthening_of_prism_edge_locations_in_Mg_alloys_Mg_dislocation — Relaxed structures of Mg from solute_strengthening_of_prism_edge_locations_in_Mg_alloys solute_strengthening_of_prism_edge_locations_in_Mg_alloys_Mg_step — Relaxed structures of Mg with a removed extra atom to account for presence of edge dislocation; from {DATASET_NAME} solute_strengthening_of_prism_edge_locations_in_Mg_alloys_MgZn_2-atom — Structures of Mg-Zn with an additional solute atom to to pin edge dislocation; from {DATASET_NAME} solute_strengthening_of_prism_edge_locations_in_Mg_alloys_MgZn_perfect — Structures of MgZn with one Zn atom and no edge dislocation from solute_strengthening_of_prism_edge_locations_in_Mg_alloys solute_strengthening_of_prism_edge_locations_in_Mg_alloys_neigh — Calculations for Zn-Zn interaction energies at different distances and directions; from {DATASET_NAME}
Configuration Sets by ID	CS_x48fkxpyvg1u_0 CS_d6r9h4fibirr_0 CS_jrklr8pzf1lk_0 CS_xraukzk1yt8z_0 CS_18kxdlooc1xt_0
Calculated Properties	PO_3039686513991539041132711 PO_6577365466942032122447007 PO_3979196959565445963445649 PO_9959842597228752931126671 PO_5617883487148717031850680 PO_3174696468463051321100818 PO_8925628313430990532119754 PO_1022744839846458690238736 PO_5630519136227318946377388 PO_1331755894039124990834449 PO_9807259807417015958300592 PO_9930376982702857223447311 PO_5055058874649510677252464 PO_3884667852213026477522273 PO_4073778954670078461423769 PO_9272447558008719940214744 PO_3462738399118860949989177 PO_7825985914810756466889162 PO_2626599673997136887655480 PO_7870653570916164033547614 PO_5534818474394877312133151 PO_1299248559389232511813697 PO_4145727376380548701902516 PO_1986437542681832386213305 PO_9051156880526776119364973 PO_4795358285740355746500030 PO_1150250150949795491042044 PO_6375014096729088488066576 PO_1054152309144474504560240 PO_6743081512075224817932250 PO_9532149796236475904821938 PO_7885991930497470643807172 PO_9384828240338254113505868 PO_7802668666592408240866246 PO_1136077132457401910629640 PO_1027725628523332117066902 PO_7162285741045554922723876 PO_1019263650751079169006347 PO_3488809423007113758782331 PO_1834278974245059877619928 PO_8828057925600629586301444 PO_7452088590923312822436196 PO_2723601096594457988149835 PO_3730409881892633053601932 PO_1338328728077604532865902 PO_1104642146954472995858552 PO_7540613001666670816694061 PO_7391867290391318268616986 PO_4054094507666064291125655 PO_1879103273024325508566333 PO_3874137447677543522222126 PO_7659756007014916883011007 PO_6778527438945034790339228 PO_2009920521293290513211913 PO_1005224383231854870130918 PO_1121335904314669950434233 PO_4643264455346636521952152 PO_4668307031726618468142031 PO_7962562924471769474791564 PO_5670160565139345882769098 PO_1206982946340029960863972 PO_1268906476530688740938307 PO_3780975521155592710004994 PO_1142305240536418559205503 PO_1110069163015377641045956 PO_7212203005607634395870470 PO_7102729846980250473244924 PO_1074243071086470808931994 PO_1257666062106452259300830 PO_1092012361255329596881205 PO_1324797824481630732784677 PO_1332090145896223938879030 PO_1005664908072231719474615 PO_4603853784470211996834368 PO_2958181558287566308153265 PO_7831503801008249256493860 PO_1905737826045834856904351 PO_8114942112961739479444707 PO_1390335862780600013288068 PO_5822073478329367033814971 PO_6557422669832724651820356 PO_1034331981621185727774120 PO_2785611900449024604995365 PO_4134139880104964199541027 PO_4860129417292446763486370 PO_1315384602788171756391091 PO_6413754304407073461752545 PO_1214957841932559823261786 PO_1512964009454342867437517 PO_4538200181640559902365545 PO_4861406724905810657942262 PO_5636209463438042343240414 PO_6499587570060284269175065 PO_3244223814907519665732036
ColabFit ID	DS_b4o9n4n8b7sp_0
Files	colabfitspec.json

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