Adsorption of oxygen atom on MoSi 2 (110) surface

First-principles study of O2 and H2O adsorption on the Mg3Sb2(10−11) surface

“…The Al-doped Mg 3 Sb 2 (10−11) surface is constructed by replacing one Mg atom in the first layer with an Al atom. For the adsorption system, the structural stability can be described via the adsorption energy, which is defined as: 18,27–29 E ads = E X/surface – E X − E surface where E X/surface and E surface are the total energy values of the surface with O 2 or H 2 O adsorption and the clean surface, respectively, and E X is the energy of a free O 2 or H 2 O molecule.…”

“…First-principles calculations have been used to study the surface adsorption of many materials. Sun et al 18 reported the most stable adsorption site of the oxygen atom on the MoSi 2 (110) surface, compared the changes in the surface electronic structure before and after adsorption, and clarified the interaction mechanism between the oxygen atom and the surface. Chen et al 19 investigated the adsorption configuration, bonding, adsorption energy, charge transfer and electron density distribution after the adsorption of water and oxygen on the α-Fe 2 O 3 surface, which provided a microcosmic explanation of the adsorption process.…”

Unveiling surface stability and oxygen vacancy segregation of Yb2SiO5 and Lu2SiO5 by first‐principles calculations

“…For instance, the study of the interaction between oxygen atoms and MoSi 2 surfaces can provide measures for enhancing the oxidation resistance of MoSi 2 . 17 EBCs suffering from external thermal and mechanical damages are likely to produce cracks and cleavage along these cleavage surfaces of the materials. 18,19 These cleavage planes will exacerbate the damage to the EBCs caused by water vapor and CMAS corrosion.…”

Effect of Alloying Elements on the Mechanical Properties of Mo3Si

“…Molybdenum silicides are attractive high-temperature structural materials because of their excellent thermal stability and outstanding oxidation resistance at high temperatures [1][2][3][4][5][6]. However, their brittleness at room temperature has restricted their engineering applications incredibly.…”

“…For the Mo-Si system, there are three stable compounds: MoSi 2 , Mo 5 Si 3 , and Mo 3 Si. Notably, some studies [1][2][3][4] have focused on Mo 5 Si 3 and MoSi 2 over the past few decades, while the research about Mo 3 Si (another molybdenum silicide) is still limited, attributed to its relatively low fracture toughness and room temperature strength. The low fracture toughness of Mo 3 Si is ascribed to its few active slip systems [7].…”