Antiphase boundary energy of Ni3Al with Ti impurities from Monte Carlo simulations
| dc.contributor | Brown University | en_US |
| dc.contributor.author | Sun, Ruoshi | |
| dc.contributor.author | van de Walle, Axel | |
| dc.contributor.other | ruoshi@alum.mit.edu | en_US |
| dc.date.accessioned | 2016-04-08T12:43:28Z | |
| dc.date.available | 2016-04-08T12:43:28Z | |
| dc.date.issued | 2016-04-07 | |
| dc.identifier.citation | Calphad 53, 20 (2016) | en_US |
| dc.identifier.uri | http://hdl.handle.net/11256/669 | |
| dc.description.abstract | {111}<110> antiphase boundary (APB) energy of Ni3Al with varying Ti impurity concentration (x=0.1, 1, 10%) and temperature (T=400, 600, 800, 1000, 1200, 1400, 1600 K) are obtained from cluster expansion and Monte Carlo simulations within the Alloy Theoretic Automated Toolkit (ATAT) software package. This data set includes all structures generated in Monte Carlo, where the APB energy can be calculated using the apb command in ATAT. | en_US |
| dc.description.sponsorship | This work was supported by the Air Force Research Laboratory via UES, Inc. award numbers 901-1D2-0001 and S-992-009-004. Computational resources were provided by the Center for Computation and Visualization at Brown University and the Extreme Science and Engineering Discovery Environment (XSEDE) from the National Science Foundation under grant number ACI-1053575. | en_US |
| dc.relation.uri | 10.1016/j.calphad.2016.02.005 | en_US |
| dc.rights | Attribution 3.0 United States | * |
| dc.rights.uri | http://creativecommons.org/licenses/by/3.0/us/ | * |
| dc.subject | ab initio, antiphase boundary, ATAT | en_US |
| dc.title | Antiphase boundary energy of Ni3Al with Ti impurities from Monte Carlo simulations | en_US |
| dc.type | Dataset | en_US |
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