Investigation on Thermodynatic Performances of Mg2Sn Compound via First Principle Calculations

Abstract

Thermodynamic performances of Mg2Sn metal compounds were calculated by first principle calculations. This study, based on density functional theory, calculated lattice constants, band structure and elastic constants to detail the thermal stability of Mg2Sn structures, and then focused on the phonon density of states, constant volume and Debye temperature to deal with thermodynamic properties. Additionally, the calculations were compared with available experimental value and previous theoretical data, and a favorable result has been obtained in the work. Furthermore, the results manifested that Mg2Sn has better capability when adding the alloying element Sn into Mg alloys, and demonstrated that quasi-harmonic Debye model with first-principles is an efficient approach to study the behavior of intermetallic compounds, which provided more valuable instructional information for the design and application of Mg2Sn compounds.

Lifting the Optical and Thermoelectric Properties of Mg2Si as a Function of Sn Incorporation—Potential Thermoelectric Materials

“…Materials having holes are the majority/minority charge carriers, S is positive/negative. 3,33,[37][38][39]44,5133,[37][38][39]44,51 The S for the above said alloys shows the positive values which means that the major carriers are holes and the materials are belongs to p-type semiconductors. 36,[52][53][54][55] Mg 2 Sn shows negative S at 100 K suggests n-type semiconductor.…”

Electronic Structure and Thermoelectric Properties of Mg2Sn Films Fabricated by Using Co-Sputtering Process With Stoichiometric Modification

“…The Mg-Sn phase diagram corresponds to that of a classical two-eutectic congruently melting linecompound system [26]; any deviation from the 2/1 atomic ratio would therefore result in the presence of Sn-or Mg-free metal. The Mg2Sn phases are known to be slightly reactive to oxygen and highly reactive to water; therefore, there might be oxide layer growth at the surface of the particles [26], [27]. Elemental analysis of the Mg-Sn films was carried out through EDS measurements.…”

“…Highresolution narrow scans were employed to examine the core level elements, such as Mg 1s, Mg 2p, and Sn 3d, in the Mg-Sn films. The cubic Mg2Sn has an anti-fluorite crystal structure (No.255, space group is Fm3m, and the lattice constant of 0.676 nm), which consists of interpenetrating fcc cubic lattices with Sn 4+ at the origin (0, 0, 0) and Mg 2+ at the ± (1/4, 1/4, 1/4) position [27], [32]. In addition, the coordination number of each Sn ion is 8, while each Mg ion is located in the middle of the Sn 4+ tetrahedral crystal structure [26].…”

Molecular simulation research on the micro effect mechanism of interfacial properties of nano SiO2/meta-aramid fiber

“…Molecular simulation, based on the first principle [12,13] and as a rapid developing research method, is now widely used, as Stephen W. Watt et al [14] used molecular simulation to research the melting temperature and glass transition temperature of myo-inositol and neo-inositol. The results showed that the glass transition temperature was 217 ℃ and 245 ℃ respectively, and a small change in the molecular structure of the two molecules led to a sharp rise in the melting point.…”