Composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi ₂

Abstract

The composition and temperature dependences of site occupation for Al, Cr, W, and Nb in MoSi 2 are investigated by using a thermodynamics model and first principles calculations. A simple parameter measuring the substitution energy difference between Si and Mo sites reflects the nature of site occupancy. At 0 K, these elements prefer Si sites in Mo-rich and Mo sites in Si-rich, and show no site preference in stoichiometric MoSi 2 . At elevated temperature, the site occupation behaviors show strong dependence on both composition and temperature. Some calculated results have been certified in previous experiments.

Spectral characteristic of laser-induced plasma in soil

“…Laser-induced breakdown spectroscopy (LIBS) [3,4] has several advantages such as fast analysis, no sample pretreatment, easy operation and analysis of different specimens. In recent years, researchers have carried out related research work on environment [5][6][7][8][9], steel [10][11][12][13], food [14][15][16], ocean [17][18][19], energy [20,21], space exploration [22,23], and biology [24,25]. However, LIBS is also faced with difficulties of low quantitative accuracy and high detection limit.…”

Effect of Alloying Elements on the Mechanical Properties of Mo3Si

“…First-principles calculations [13][14][15][16][17] can provide a more in-depth explanation and prediction of the relationship between mechanical properties and alloying effect for molybdenum silicides. In our early work [18], the effects of Cr, Nb, and W on the elastic properties of MoSi2 were studied by the first-principles.…”