Insight into structural, elastic, phonon, and thermodynamic properties of α-sulfur and energy-related sulfides: a comprehensive first-principles study

Abstract

Current advances in first-principles methodology, comprehensive properties, quantitative bonding and non-polar nature were revealed for α-sulfur and validated by sulfides.

Effect of sulfur concentration on structural, elastic and electronic properties of molybdenum sulfides from first-principles

“…Third, the values of elastic constants C 11 and C 33 indicate the degree of deformation resistance along the a-axis and c-axis, respectively. As listed in Table 2, the calculated elastic constant C 11 of Mo 5 S 6 is smaller than that of elastic constant C 33 , in contrast to the elastic constant C 11 of MoS, Mo 3 S 4 , Mo 2 S 3 and MoS 2 are larger than that of elastic constant C 33 . These results indicate that the deformation resistance of Mo 5 S 6 along the a-axis is stronger than that of c-axis.…”

“…To evaluate the calculated results, exchange correlation functional was treated by the local density approximation (LDA) with Ceperley-Alder (CA) [31] and the generalized gradient approximation (GGA) with PerdewBurke-Ernzerhof (PBE) [32]. The van der Waals (vdW) [33] correction is added to describe the interaction for layeredby-layered structure. The ultrasoft pseudopotential [34] was used to describe the interaction between the valence electron and ionic.…”

A comprehensive first-principles study of pure elements: Vacancy formation and migration energies and self-diffusion coefficients

“…In addition, the pressure-volume (P-V) EOS can be deduced from Eq. (11) via [45]. Seven to nine data points within the volume range of -9% < (V-V 0 )/V 0 < 9% were typically used to perform the present EOS fittings.…”

“…s is a scaling factor needed to adjust  D and s = 0.617 was suggested by Moruzzi et al [46] based on the nonmagnetic cubic metals. For stable and metastable pure elements according to the calculated elastic constants at 0 K [36], s can be estimated from Poisson's ratio () [45,47],…”

A brief review of data-driven ICME for intelligently discovering advanced structural metal materials: Insight into atomic and electronic building blocks

“…Moreover, with the guidance of the electron redistributions in terms of bonding charge density [56,65,66,67] and electron localization functions [68,69], new insights are provided into those microstates/SROs/clusters and structural phase transformations quantitatively and qualitatively. They are utilized to reveal the physical nature of chemical bond of pure metals (Al [61,70], Ag [71], Fe [60,72], Mg, Ti [73,74]), alloys (Co-based [57,62] and Ni-based [75]alloys), Fe-X alloys [60,72], Mg-RE-TM alloys [67,76], RHEAs [49,51], Ti-X alloys [73,74] [78], and Fe 3 O), semiconductors (graphene [65], sulfur [79], sulfides [79], and SiC [80]), and structural defects (stacking faults [62,73,81], APBs [57,75], grain boundaries [61,72], and dislocations [82,83]), which also reveal the fundamental solid-solution strengthening/embrittlement mechanism [61,73] and the grain refinement mechanism [70,74].…”