Bulletin of the American Physical Society
APS March Meeting 2019
Volume 64, Number 2
Monday–Friday, March 4–8, 2019; Boston, Massachusetts
Session H16: Computational Materials Design and Discovery -- Structure Prediction and Optimization
2:30 PM–5:30 PM,
Tuesday, March 5, 2019
BCEC
Room: 155
Sponsoring
Units:
DMP DCOMP
Chair: Ramamurthy Ramprasad, University of Connecticut
Abstract: H16.00010 : Effect of alloying concentration on the mechanical properties of B2Cr1-xMox*
4:18 PM–4:30 PM
Presenter:
Viviana Dovale-Farelo
(West Virginia University)
Authors:
Viviana Dovale-Farelo
(West Virginia University)
Pedram Tavadze
(West Virginia University)
Aldo H Romero
(West Virginia University)
Transition metal borides as Mo2FeB2, Mo2NiB2, and WCoB have recently caught attention because they exhibit excellent mechanical properties for wear resistant applications. On the other hand, it is widely known that the addition of Cr and/or Mo as alloying elements improves the mechanical properties and corrosion resistance of some alloys. In this investigation, first principles calculations were performed to study the structural properties of the ternary B2Cr1-xMox within DFT formalism. The B2Cr1-xMox compounds were studied for a concentration x of 25%, 50%, and 75%. The Minima Hopping method was used to search over the stable and metastable structures for each concentration. B2Cr1-xMox structures were optimized to obtain the lattice parameters, total energies and formation enthalpies in each case. The elastic constants were calculated to verify the mechanical stability of the compounds, as well as the bulk modulus, shear modulus, Young’s modulus, and Poisson’s Ratio. The mechanical strength of the ternary was maximized as a function of the alloying concentration. Free energies were also calculated to study the thermal stability of the found crystal phases.
*
Bridges and Stampede XSEDE-NSF supercomputers and the DMREF-NSF 1434897, NSF OAC-1740111 and DOE DE-SC0016176 projects.
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