Designing ultrastrong 5d transition metal diborides with excellent stability for harsh service environments
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F61989100%3A27740%2F19%3A10242316" target="_blank" >RIV/61989100:27740/19:10242316 - isvavai.cz</a>
Result on the web
<a href="https://pubs.rsc.org/en/content/articlelanding/2019/CP/C9CP02847A#!divAbstract" target="_blank" >https://pubs.rsc.org/en/content/articlelanding/2019/CP/C9CP02847A#!divAbstract</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1039/c9cp02847a" target="_blank" >10.1039/c9cp02847a</a>
Alternative languages
Result language
angličtina
Original language name
Designing ultrastrong 5d transition metal diborides with excellent stability for harsh service environments
Original language description
Much effort was devoted towards the rational design of ultrastrong transition metal borides (TMBs) with remarkable mechanical properties and excellent stabilities, owing to promising applications in machining, drilling tools and protective coatings for the aerospace industry. Although an enormous number of investigations have been performed on these TMBs under normal conditions, studies on the stability and mechanical strength in harsh high-pressure environments, which are critical for safe service behavior and a realistic understanding of stabilities and strengthening mechanisms, are yet nearly absent. In this work, taking 5d TMB2 (TM = Hf, Ta, W, Re, Os, Ir and Pt) as an illustration, we performed comprehensive high-throughput first-principles screening for thermodynamically stable and metastable structures under various pressures. Four experimentally observed structures are found to be thermodynamically feasible for most 5d TMB2 (TM = Hf, Ta, W, Re, Os and Ir) at 0 and 100 GPa. By exploiting orbital-decomposed electronic structures, we reveal that the pressure-induced stabilization and phase transitions of 5d TMB2 can be rationalized by the splitting of bonding and antibonding states around the Fermi level. Further investigations on the pressure-induced strengthening indicate that 5d TMB2 in the hP6[194] structure exhibit a profound strengthening effect under high pressure, which can be rationalized by the proposed strengthening factor eta, but eta fails in the oP6[59] structure due to the changed instability modes at different pressures.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)
Others
Publication year
2019
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Physical Chemistry Chemical Physics
ISSN
1463-9076
e-ISSN
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Volume of the periodical
21
Issue of the periodical within the volume
29
Country of publishing house
GB - UNITED KINGDOM
Number of pages
12
Pages from-to
16095-16107
UT code for WoS article
000477705800013
EID of the result in the Scopus database
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