Thermodynamic assessment of the Sr–In and Sr–Bi systems supported by first-principles calculations

Wang, Yao; Xin, Jinghua; Chen, Chong; Liu, Shuhong; Hu, Biao; Du, Yong

doi:10.1016/j.calphad.2013.12.001

Cited by 7 publications

(8 citation statements)

References 36 publications

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“…The results are shown in Table 1. The calculated lattice parameters show a good agreement with experiments and previous calculations from literature [1], [5], [6], [17], [18]. Thus, we can rely on our atomic data set in what follows for the present work.…”

Section: International Journal Of Applied Physics and Mathematicssupporting

confidence: 79%

“…The other compounds SrIn5, SrIn3, Sr2In5, Sr2In3, SrIn and Sr3In2 were formed via the peritectic reactions. Later Bruzzone et al [3] reported a Sr5In3 phase instead of Sr3In2 and determined the crystal structure of Sr5In3 to be Cr5B3 type crystal by single crystal and powder techniques and in the work of Wang et al [1] the Sr5In3 phase was considered instead of Sr3In2, which was consistent with the assessment of Okamoto [4].…”

Section: Introductionsupporting

confidence: 64%

“…But the crystallographic structures of two compounds are not known (Sr2In5 and Sr2In3), so we have study the six compounds which there structure are determined. Their structural information and optimized lattice constants are summarized in Table 2 along with theoretical results [1] and experimental data [2], [7], [8], [20]. As expected, Our results which are in agreement with experiments show the usual trends of GGA in underestimating the bonding and resulting in smaller cohesive energies and larger lattice parameters which are closer to experimental data with a mean of error between 0.3% and 8.9%, all calculations of errors were performed by making the comparison with the last column of experimental data of Table 2.…”

Section: Intermetallic Compoundsmentioning

confidence: 99%

“…The experimental informations concerning the Sr-In system have been summarized by Wang et al [1]. The experimental phase diagram was drawn by Bruzzone [2] using thermal analysis (TA), metallographic methods and X-ray diffraction (XRD).…”

Section: Introductionmentioning

confidence: 99%

See 3 more Smart Citations

Ab-Initio Reinvestigation of the (Sr-In) Binary System

Beddiaf¹,

Djaballah²,

Bouderba³

2015

IJAPM

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Sr-In intermetallics were studied by first-principles calculations within density functional theory (DFT) with the projector augmented-wave technique (PAW) and the generalized gradient approximations (GGA) as implemented in the ABINIT code. Six intermetallics: SrIn5, SrIn3, SrIn2, SrIn, Sr5In3 and Sr3In were investigated in their observed experimental structures. The lattice constants, enthalpies of formation and bulk modulus of the Sr-In intermetallics have been calculated. The calculated lattice constants and enthalpies of formation are in good agreement with experimental and other theoretical results.

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Section: International Journal Of Applied Physics and Mathematicssupporting

confidence: 79%

Section: Introductionsupporting

confidence: 64%

Section: Intermetallic Compoundsmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Ab-Initio Reinvestigation of the (Sr-In) Binary System

Beddiaf¹,

Djaballah²,

Bouderba³

2015

IJAPM

View full text Add to dashboard Cite

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“…al 24. and other similar Sr-Bi compounds have also been studied by first-principles calculations25. In this paper, we use the variable-composition evolutionary algorithm, which is very effective, to predict stable compositions and their structures.…”

Section: Resultsmentioning

confidence: 99%

Rich stoichiometries of stable Ca-Bi system: Structure prediction and superconductivity

Fan

2015

Sci Rep

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Using a variable-composition ab initio evolutionary algorithm implemented in the USPEX code, we have performed a systematic search for stable compounds in the Ca-Bi system at different pressures. In addition to the well-known tI12-Ca2Bi and oS12-CaBi2, a few more structures were found by our calculations, among which phase transitions were also predicted in Ca2Bi (tI12 → oI12 → hP6), Ca3Bi2 (hP5 → mC20 → aP5) and CaBi (tI2 → tI8), as well as a new phase (Ca3Bi) with a cF4 structure. All the newly predicted structures can be both dynamically and thermodynamically stable with increasing pressure. The superconductive properties of cF4-CaBi3, tI2-CaBi and cF4-Ca3Bi were studied and the superconducting critical temperature Tc can be as high as 5.16, 2.27 and 5.25 K, respectively. Different superconductivity behaviors with pressure increasing have been observed by further investigations.

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