dc.contributor.author |
Phasha, MJ
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|
dc.contributor.author |
Bolokang, Amogelang S
|
|
dc.contributor.author |
Kebede, Mesfin A
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|
dc.date.accessioned |
2022-05-04T19:41:48Z |
|
dc.date.available |
2022-05-04T19:41:48Z |
|
dc.date.issued |
2021-02 |
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dc.identifier.citation |
Phasha, M., Bolokang, A.S. & Kebede, M. 2021. First-principles investigation of W-V and W-Mo alloys as potential plasma facing materials (PFMs) for nuclear application bondMo alloys as potential plasma facing materials (PFMs) for nuclear application. <i>International Journal of Refractory Metals and Hard Materials, 95.</i> http://hdl.handle.net/10204/12386 |
en_ZA |
dc.identifier.issn |
0263-4368 |
|
dc.identifier.issn |
2213-3917 |
|
dc.identifier.uri |
https://doi.org/10.1016/j.ijrmhm.2020.105448
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|
dc.identifier.uri |
http://hdl.handle.net/10204/12386
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|
dc.description.abstract |
Density-functional theory (DFT) based first-principles calculations were used to investigate the crystal structure, binding energy, phase stability and elastic properties of body-centered cubic (BCC) W-based binary solid solutions. The effect of alloying up to 50 atomic percent (at.%) concentration range is determined from the virtual-crystal approximation (VCA) approach. Resulting BCC solid solutions are assessed in comparison to the ideal Vegard's law. Solubility of the alloying elements is characterized by the negative enthalpy of mixing. The values of elastic constants computed for the ground state structures are used to assess the effect of alloying on the ductility and hardness. Based on current results, it seems key to strike a tricky balance between moderate Pugh's modulus ratio (B/G) between bulk and shear moduli (B,G) and elastic anisotropy (A) such that high hardness is not completely compromised at the expense of ductility. The predicted property trends are in agreement with existing theoretical and experimental data, which is indicative that the VCA approach is reliable in development of such alloys. |
en_US |
dc.format |
Abstract |
en_US |
dc.language.iso |
en |
en_US |
dc.relation.uri |
https://www.sciencedirect.com/science/article/pii/S0263436820303243 |
en_US |
dc.source |
International Journal of Refractory Metals and Hard Materials, 95 |
en_US |
dc.subject |
Ab initio calculations |
en_US |
dc.subject |
BCC W-Mo |
en_US |
dc.subject |
BCC W-V |
en_US |
dc.subject |
Elastic properties |
en_US |
dc.subject |
Phase stability |
en_US |
dc.subject |
Solid solution |
en_US |
dc.subject |
Virtual crystal approximation |
en_US |
dc.subject |
VCA |
en_US |
dc.subject |
Body-centered cubic |
en_US |
dc.title |
First-principles investigation of W-V and W-Mo alloys as potential plasma facing materials (PFMs) for nuclear application bondMo alloys as potential plasma facing materials (PFMs) for nuclear application |
en_US |
dc.type |
Article |
en_US |
dc.description.pages |
6pp |
en_US |
dc.description.note |
© 2020 Elsevier Ltd. All rights reserved. Due to copyright restrictions, the attached PDF file only contains the abstract of the full text item. For access to the full text item, please consult the publisher's website: https://www.sciencedirect.com/science/article/pii/S0263436820303243 |
en_US |
dc.description.cluster |
Manufacturing |
en_US |
dc.description.cluster |
Smart Places |
en_US |
dc.description.impactarea |
Powder Metallurgy Technologies |
en_US |
dc.description.impactarea |
Electrochemical Energy |
en_US |
dc.identifier.apacitation |
Phasha, M., Bolokang, A. S., & Kebede, M. (2021). First-principles investigation of W-V and W-Mo alloys as potential plasma facing materials (PFMs) for nuclear application bondMo alloys as potential plasma facing materials (PFMs) for nuclear application. <i>International Journal of Refractory Metals and Hard Materials, 95</i>, http://hdl.handle.net/10204/12386 |
en_ZA |
dc.identifier.chicagocitation |
Phasha, MJ, Amogelang S Bolokang, and Mesfin Kebede "First-principles investigation of W-V and W-Mo alloys as potential plasma facing materials (PFMs) for nuclear application bondMo alloys as potential plasma facing materials (PFMs) for nuclear application." <i>International Journal of Refractory Metals and Hard Materials, 95</i> (2021) http://hdl.handle.net/10204/12386 |
en_ZA |
dc.identifier.vancouvercitation |
Phasha M, Bolokang AS, Kebede M. First-principles investigation of W-V and W-Mo alloys as potential plasma facing materials (PFMs) for nuclear application bondMo alloys as potential plasma facing materials (PFMs) for nuclear application. International Journal of Refractory Metals and Hard Materials, 95. 2021; http://hdl.handle.net/10204/12386. |
en_ZA |
dc.identifier.ris |
TY - Article
AU - Phasha, MJ
AU - Bolokang, Amogelang S
AU - Kebede, Mesfin, A
AB - Density-functional theory (DFT) based first-principles calculations were used to investigate the crystal structure, binding energy, phase stability and elastic properties of body-centered cubic (BCC) W-based binary solid solutions. The effect of alloying up to 50 atomic percent (at.%) concentration range is determined from the virtual-crystal approximation (VCA) approach. Resulting BCC solid solutions are assessed in comparison to the ideal Vegard's law. Solubility of the alloying elements is characterized by the negative enthalpy of mixing. The values of elastic constants computed for the ground state structures are used to assess the effect of alloying on the ductility and hardness. Based on current results, it seems key to strike a tricky balance between moderate Pugh's modulus ratio (B/G) between bulk and shear moduli (B,G) and elastic anisotropy (A) such that high hardness is not completely compromised at the expense of ductility. The predicted property trends are in agreement with existing theoretical and experimental data, which is indicative that the VCA approach is reliable in development of such alloys.
DA - 2021-02
DB - ResearchSpace
DP - CSIR
J1 - International Journal of Refractory Metals and Hard Materials, 95
KW - Ab initio calculations
KW - BCC W-Mo
KW - BCC W-V
KW - Elastic properties
KW - Phase stability
KW - Solid solution
KW - Virtual crystal approximation
KW - VCA
KW - Body-centered cubic
LK - https://researchspace.csir.co.za
PY - 2021
SM - 0263-4368
SM - 2213-3917
T1 - First-principles investigation of W-V and W-Mo alloys as potential plasma facing materials (PFMs) for nuclear application bondMo alloys as potential plasma facing materials (PFMs) for nuclear application
TI - First-principles investigation of W-V and W-Mo alloys as potential plasma facing materials (PFMs) for nuclear application bondMo alloys as potential plasma facing materials (PFMs) for nuclear application
UR - http://hdl.handle.net/10204/12386
ER - |
en_ZA |
dc.identifier.worklist |
25552 |
en_US |