Počet záznamů: 1
First-principles investigation on adsorption poisoning and heterogeneous nucleation mechanisms in Ca modified primary Mg2Si phase
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SYSNO ASEP 0585033 Druh ASEP J - Článek v odborném periodiku Zařazení RIV J - Článek v odborném periodiku Poddruh J Článek ve WOS Název First-principles investigation on adsorption poisoning and heterogeneous nucleation mechanisms in Ca modified primary Mg2Si phase Tvůrce(i) Huang, J. (CN)
Liu, Sh. (CN)
Friák, Martin (UFM-A) RID, ORCID
Du, Y. (CN)Celkový počet autorů 4 Číslo článku 108770 Zdroj.dok. Materials Today Communications. - : Elsevier - ISSN 2352-4928
Roč. 39, Jun (2024)Poč.str. 12 s. Jazyk dok. eng - angličtina Země vyd. NL - Nizozemsko Klíč. slova First-principles calculations ; Heterogeneous nucleation ; Adsorption ; Interface properties Vědní obor RIV BM - Fyzika pevných látek a magnetismus Obor OECD Condensed matter physics (including formerly solid state physics, supercond.) CEP GA22-22187S GA ČR - Grantová agentura ČR Způsob publikování Omezený přístup Institucionální podpora UFM-A - RVO:68081723 UT WOS 001225381200001 EID SCOPUS 85189611152 DOI 10.1016/j.mtcomm.2024.108770 Anotace We employed first-principles calculations to investigate the adsorption poisoning and heteroepitaxial nucleation
mechanisms in the Ca modification of the primary Mg2Si phase. The extensive computations considering various
factors such as lattice mismatch, interface energy, adsorption energy, charge density, work of adhesion, and
interface mechanical properties, as well as comparisons of interface stacking modes reveal that Ca modification
of the primary Mg2Si phase can occur through both adsorption poisoning and heteroepitaxial nucleation
mechanisms simultaneously. The adsorption poisoning mechanism implies that Ca preferentially adsorbs on the
Mg-terminated surfaces of Mg2Si(100) and Mg2Si(111). Meanwhile, the heteroepitaxial nucleation mechanism
indicates the nucleation interface of Mg2Si(100)//CaSi2(001), where the Mg2Si(100) surface is terminated by Si,
and the CaSi2(001) surface is terminated by Ca, with stacking modes of Si-Top and Si-Center. In addition, the
inclusion of Ca in the primary Mg2Si phase through heteroepitaxial nucleation not only leads to refinement of the
primary Mg2Si phase but also displays excellent interface mechanical properties, which suggests that Ca can be
considered as an optimal modifier for the primary Mg2Si phase. This study provides a fundamental insight into
the role of Ca in modifying the primary Mg2Si phase and has potential implications for the development of Si-containing magnesium alloys.Pracoviště Ústav fyziky materiálu Kontakt Yvonna Šrámková, sramkova@ipm.cz, Tel.: 532 290 485 Rok sběru 2025 Elektronická adresa https://www.sciencedirect.com/science/article/pii/S2352492824007517?via%3Dihub
Počet záznamů: 1