First-principles investigation on adsorption poisoning and heterogeneous nucleation mechanisms in Ca modified primary Mg2Si phase
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F68081723%3A_____%2F24%3A00585033" target="_blank" >RIV/68081723:_____/24:00585033 - isvavai.cz</a>
Result on the web
<a href="https://www.sciencedirect.com/science/article/pii/S2352492824007517?via%3Dihub" target="_blank" >https://www.sciencedirect.com/science/article/pii/S2352492824007517?via%3Dihub</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.mtcomm.2024.108770" target="_blank" >10.1016/j.mtcomm.2024.108770</a>
Alternative languages
Result language
angličtina
Original language name
First-principles investigation on adsorption poisoning and heterogeneous nucleation mechanisms in Ca modified primary Mg2Si phase
Original language description
We employed first-principles calculations to investigate the adsorption poisoning and heteroepitaxial nucleation nmechanisms in the Ca modification of the primary Mg2Si phase. The extensive computations considering various nfactors such as lattice mismatch, interface energy, adsorption energy, charge density, work of adhesion, and ninterface mechanical properties, as well as comparisons of interface stacking modes reveal that Ca modification nof the primary Mg2Si phase can occur through both adsorption poisoning and heteroepitaxial nucleation nmechanisms simultaneously. The adsorption poisoning mechanism implies that Ca preferentially adsorbs on the nMg-terminated surfaces of Mg2Si(100) and Mg2Si(111). Meanwhile, the heteroepitaxial nucleation mechanism nindicates the nucleation interface of Mg2Si(100)//CaSi2(001), where the Mg2Si(100) surface is terminated by Si, nand the CaSi2(001) surface is terminated by Ca, with stacking modes of Si-Top and Si-Center. In addition, the ninclusion of Ca in the primary Mg2Si phase through heteroepitaxial nucleation not only leads to refinement of the nprimary Mg2Si phase but also displays excellent interface mechanical properties, which suggests that Ca can be nconsidered as an optimal modifier for the primary Mg2Si phase. This study provides a fundamental insight into nthe role of Ca in modifying the primary Mg2Si phase and has potential implications for the development of Si-containing magnesium alloys.
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
—
OECD FORD branch
10302 - Condensed matter physics (including formerly solid state physics, supercond.)
Result continuities
Project
<a href="/en/project/GA22-22187S" target="_blank" >GA22-22187S: The theoretical and experimental study of the Al-Ge-Mg-Sn systems, application of novel 3rd generation data in CALPHAD-type thermodynamic modelling</a><br>
Continuities
I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2024
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Materials Today Communications
ISSN
2352-4928
e-ISSN
2352-4928
Volume of the periodical
39
Issue of the periodical within the volume
Jun
Country of publishing house
NL - THE KINGDOM OF THE NETHERLANDS
Number of pages
12
Pages from-to
108770
UT code for WoS article
001225381200001
EID of the result in the Scopus database
2-s2.0-85189611152