First-principles investigation on adsorption poisoning and heterogeneous nucleation mechanisms in Ca modified primary Mg2Si phase

Kód výsledku v 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>

Výsledek na webu

<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>

Jazyk výsledku

angličtina

Název v původním jazyce

First-principles investigation on adsorption poisoning and heterogeneous nucleation mechanisms in Ca modified primary Mg2Si phase

Popis výsledku v původním jazyce

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.

Název v anglickém jazyce

First-principles investigation on adsorption poisoning and heterogeneous nucleation mechanisms in Ca modified primary Mg2Si phase

Popis výsledku anglicky

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.

Druh

J_imp - Článek v periodiku v databázi Web of Science

CEP obor

—

OECD FORD obor

10302 - Condensed matter physics (including formerly solid state physics, supercond.)

Projekt

<a href="/cs/project/GA22-22187S" target="_blank" >GA22-22187S: Teoretické a experimentální studium soustavy Al-Ge-Mg-Sn s využitím nové 3. generace dat při termodynamickém modelování metodou CALPHAD</a><br>

Návaznosti

I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace

Rok uplatnění

2024

Kód důvěrnosti údajů

S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů

Název periodika

Materials Today Communications

ISSN

2352-4928

e-ISSN

2352-4928

Svazek periodika

39

Číslo periodika v rámci svazku

Jun

Stát vydavatele periodika

NL - Nizozemsko

Počet stran výsledku

12

Strana od-do

108770

Kód UT WoS článku

001225381200001

EID výsledku v databázi Scopus

2-s2.0-85189611152