journal article·2026-01

Insight into the thermodynamic properties of vanadium silicides for advanced electronic applications employing DFT

Siham Malki, Ibtissam Guesmi, Larbi El Farh, Tet Vui Chong, Pathma Maran

Journal of Nanoparticle Research· Volume 28· Issue 1
Publisher page

Abstract

No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.

Source: Not provided · Quality: missing

Research context

OpenAlex topics: Semiconductor materials and interfaces · Intermetallics and Advanced Alloy Properties · Heusler alloys: electronic and magnetic properties

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (61)

Show source-provided references
1. Song J, Cheng Y, Xiang H, Dai F-Z, Dong S, Chen G, Hu P, Zhang X, Han W, Zhou Y (2023) Medium and high-entropy transition mental disilicides with improved infrared emissivity for thermal protection applications. J Mater Sci Technol 136:149–15810.1016/j.jmst.2022.07.028 ↗
2. Lavrenko VA, Shemet VZ, Goncharuk AV (1985) Studies on mechanism of high-temperature oxidation of molybdenum, tungsten, and zirconium disilicidbs by differential thermal analysis. Thermochim Acta 93:501–50410.1016/0040-6031(85)85126-1 ↗
3. Bartlett RW, Marsuoka TH (1965) High temperature oxidation of molybdenum disilicide. J Am Ceram Soc 48:551–55210.1111/j.1151-2916.1965.tb14671.x ↗
4. Kudryavtsev YV, Belous MV, Makogon YN, Sidorenko SI, Silakova TT (1997) Optical properties of amorphous and crystalline FeSi2, TiSi2, MoSi2 and CrSi2 films. Microelectron Eng 37:559–56410.1016/S0167-9317(97)00160-3 ↗
5. Viennois R, Tao X, Jund P, Tedenac J-C (2011) Stability and thermoelectric properties of transition-metal silicides. Jf Elec Materi 40:597–60010.1007/s11664-010-1466-z ↗
6. Sasaki T, Takano K, Kitahara T, Gaida NA, Niwa K, Hasegawa M (2025) High-pressure synthesis of silicon-rich chromium silicides: MoSi2 -type CrSi2 and PdGa5 -type CrSi5 with a Si network. Inorg Chem 64:19989–1999710.1021/acs.inorgchem.5c02349 ↗
7. Manzo-Perez M, Jamalzadeh M, Hwang S, Shiravand I, Kisslinger K, Nykypanchuk D, Shahrjerdi D (2025) Substrate effects on phase formation and interfacial stability in superconducting vanadium silicide thin films. Appl Phys Lett. https://doi.org/10.1063/5.029157610.1063/5.0291576 ↗
8. da Silva AAAP, Chaia N, Ferreira F, Coelho GC, Fiorani J-M, David N, Vilasi M, Nunes CA (2017) Thermodynamic modeling of the V-Si-B system. Calphad 59:199–20610.1016/j.calphad.2017.10.001 ↗
9. Laborde O, Bossy J, Affronte M, Schober H, Gottlieb U (2003) Some properties of the phonon spectra of transition metal disilicides VSi2, NbSi2, and TaSi2. Solid State Commun 126:415–41910.1016/S0038-1098(03)00085-1 ↗
10. Yang C, Wu Y, Duan Y (2022) Theoretical predictions of the electronic, optical and thermodynamic properties of the C40-type TMSi2 (TM= V, Nb and Ta) disilicides. Mater Today Commun 30:10311510.1016/j.mtcomm.2021.103115 ↗
11. Wu Y, Yang C, Duan Y (2021) First-principles exploration of elastic anisotropy and thermal properties of the C40-type VSi2, NbSi2, and TaSi2 disilicides. Mater Today Commun 29:10281810.1016/j.mtcomm.2021.102818 ↗
12. Hu H, Wu X, Wang R, Li W, Liu Q (2015) First principles study on the phase stability and mechanical properties of MoSi2 alloyed with Al, Mg and Ge. Intermetallics 67:26–3410.1016/j.intermet.2015.07.008 ↗
13. Xu J, Wu JD, Lai DH, Xie ZH, Munroe P (2012) Investigation on effect of alloying elements on mechanical properties of MoSi2 by first principle calculation. Mater Sci Technol 28:1337–134410.1179/1743284712Y.0000000069 ↗
14. Gild J, Braun J, Kaufmann K, Marin E, Harrington T, Hopkins P, Vecchio K, Luo J (2019) A high-entropy silicide:(Mo0.2Nb0.2Ta0.2Ti0.2W0.2) Si2. J Materiomics 5:337–34310.1016/j.jmat.2019.03.002 ↗
15. Liu L, Zhang L, Liu D (2020) Complete elimination of pest oxidation by high entropy refractory metallic silicide (Mo0.2W0.2Cr0.2Ta0.2Nb0.2) Si2. Scr Mater 189:25–2910.1016/j.scriptamat.2020.07.059 ↗
16. Qin Y, Liu J-X, Li F, Wei X, Wu H, Zhang G-J (2019) A high entropy silicide by reactive spark plasma sintering. J Adv Ceram 8:148–15210.1007/s40145-019-0319-3 ↗
17. Liu D, Huang Y, Liu L, Zhang L (2020) A novel of MSi2 high-entropy silicide: be expected to improve mechanical properties of MoSi2. Mater Lett 268:12762910.1016/j.matlet.2020.127629 ↗
18. Qin Y, Wang J-C, Liu J-X, Wei X-F, Li F, Zhang G-J, Jing C, Zhao J, Wu H (2020) High-entropy silicide ceramics developed from (TiZrNbMoW) Si2 formulation doped with aluminum. J Eur Ceram Soc 40:2752–275910.1016/j.jeurceramsoc.2020.02.059 ↗
19. Hou H, Zhu HJ, Cheng WH, Xie LH (2016) Elastic and thermal properties of silicon compounds from first-principles calculations. Z Naturforsch A 71:657–66410.1515/zna-2015-0367 ↗
20. Malki S, Guesmi I, Farh LE, Darhi Z, Challioui A (2024) FP-LAPW calculations of the structural, and optoelectronic properties of vanadium silicide compound for optoelectronic applications. Solid State Commun 390:11561110.1016/j.ssc.2024.115611 ↗
21. Slater JC (1964) Atomic radii in crystals. J Chem Phys 41:3199–320410.1063/1.1725697 ↗
22. Behera D, Dixit A, Azzouz-Rached A, Bentouaf A, Rahman MF, Albalawi H, Bouhenna A, Yousef ES, Sharma R (2024) Prediction of new MAX phase Zr2MSiC2 (M= Ti, V) compounds as a promising candidate for future engineering: DFT calculations. Mater Sci Eng B Solid State Mater Adv Technol 301:11714110.1016/j.mseb.2023.117141 ↗
23. Bendjemai M, Rached AA, Husain M, Bentouaf A, Rahman N, Tirth V, Algahtani A, Alghtani AH, Al-Mughanam T (2023) First-principles calculations to investigate structural, elastic and thermodynamic properties of new M2ScSnC2 (M= V or Nb) quaternary compounds for 312 MAX phases. J Mater Res Technol 24:3211–322110.1016/j.jmrt.2023.03.212 ↗
24. Blaha P, Schwarz K, Madsen GK, Kvasnicka D, Luitz J (2001) wien2k. An augmented plane wave+ local orbitals program for calculating crystal properties 60(1):155–169
25. Kohn W, Sham LJ (1965) Self-consistent equations including exchange and correlation effects. Phys Rev 140:A1133–A113810.1103/PhysRev.140.A1133 ↗
26. Perdew JP, Wang Y (1992) Accurate and simple analytic representation of the electron-gas correlation energy. Phys Rev B 45:13244–1324910.1103/PhysRevB.45.13244 ↗
27. Sjöstedt E, Nordström L, Singh DJ (2000) An alternative way of linearizing the augmented plane-wave method. Solid State Commun 114:15–2010.1016/S0038-1098(99)00577-3 ↗
28. Hohenberg P, Kohn W (1964) Inhomogeneous electron gas. Phys Rev 136:B864–B87110.1103/PhysRev.136.B864 ↗
29. Amrich O, Amine Monir ME, Baltach H, Omran SB, Sun X-W, Wang X, Al-Douri Y, Bouhemadou A, Khenata R (2018) Half-metallic ferrimagnetic characteristics of Co2YZ (Z = P, As, Sb, and Bi) new full-Heusler alloys: a DFT study. J Supercond Nov Magn 31:241–25010.1007/s10948-017-4206-2 ↗
30. Malki S, El Farh L (2020) First-principles investigation on thermoelectric properties of material. Int J Thermophys 41:5810.1007/s10765-020-02630-x ↗
31. Malki S, Darhi Z, Guesmi I, El Farh L, Challioui A (2022) First-principles study of the optical properties of zinc antimonide using the mBJ approximation. Solid State Phenom 335:15–2210.4028/p-62bi0i ↗
32. Malki S, El Farh L, Challioui A, Zanouni M (2022) A first-principles investigation on electronic structure and optical properties of tetragonal iron antimonide FeSb2. J Supercond Nov Magn 35:1507–151610.1007/s10948-022-06201-z ↗
33. Malki S, Farh LE (2020) First principles DFT calculations of structural, electronic and optical properties of MnSn2 compound. Mater Today Proc 27:3167–317010.1016/j.matpr.2020.04.034 ↗
34. Malki S, El Farh L (2020) Structural and electronic properties of zinc antimonide ZnSb. Mater Today Proc 31:S41–S4410.1016/j.matpr.2020.05.598 ↗
35. Malki S, El Farh L (2019) Structural and electronic properties of VSb2 and FeSb2. Mater Today Proc 13:991–99710.1016/j.matpr.2019.04.064 ↗
36. Malki S, El Farh L (2020) Ab Initio Study of Optoelectronic Properties of VSb 2 Compound. Int J Nanoelectron Mater 13(3)
37. Baraka O, Malki S, El Farh L, Yakoubi A, Sébilleau D (2024) First-principles calculations of structural, magneto-electronic, mechanical, optical and thermoelectric properties of novel quaternary Heusler alloys type ZrCoYAs (Y= Fe and Mn). Solid State Commun 392:11565110.1016/j.ssc.2024.115651 ↗
38. Malki S, El Farh L, Guesmi I, Challioui A (2025) Study of structural, electronic, optical and mechanical properties under pressure of GeTe for use in optoelectronic devices. emergent mater 8:141–15610.1007/s42247-024-00911-x ↗
39. Malki S, Darhi Z, Guesmi I, El Farh L, Challioui A (2023) Transport properties study of ZnSb compound using BoltzTrap first-principles. MSF 1095:3–910.4028/p-t4uPt3 ↗
40. Guesmi I, Bouammali MA, Malki S, Darhi Z, Challioui A, El Farh L (2023) Theoretical investigation of optoelectronics properties of titanium dichalcogenides materials TiX2 (X=S, Se, Te) using quantum espresso. MSF 1095:21–3510.4028/p-erZ4kn ↗
41. Guesmi I, Challioui A, El Farh L, Malki S, Darhi Z (2022) Study of the structural, electronic and optical properties of 1T-ZrX2 materials (X=S, Se, Te). SSP 335:3–1310.4028/p-775o97 ↗
42. Malki S, El Farh L, Guesmi I, Darhi Z, Bencheikh M, Challioui A (2025) Thermoelectric Properties of the Tetragonal Iron Antimonide FeSb2 as an Electrode Material for Li-Ion Batteries. In: Hajji B, Gagliano A, Mellit A, Rabhi A, Calì M (eds) Proceedings of the 4th International Conference on Electronic Engineering and Renewable Energy Systems - Volume 2. Springer Nature Singapore, Singapore, pp 35–4310.1007/978-981-97-9975-6_4 ↗
43. Guerroum J, Al-Hattab M, Chrafih Y, Moudou L, Rahmani K, Lachtioui Y, Bajjou O (2025) Structural, electronic, and optical studies of chalcogenides kesterite Ag2BeSnX4 (X = S, Se, and Te): insights from the DFT study. J Nanopart Res. https://doi.org/10.1007/s11051-025-06303-410.1007/s11051-025-06303-4 ↗
44. Perdew JP, Burke K, Ernzerhof M (1996) Generalized gradient approximation made simple. Phys Rev Lett 77:386510.1103/PhysRevLett.77.3865 ↗
45. Otero-De-La-Roza A, Abbasi-Pérez D, Luaña V (2011) Gibbs2: a new version of the quasiharmonic model code. II. Models for solid-state thermodynamics, features and implementation. Comput Phys Commun 182:2232–224810.1016/j.cpc.2011.05.009 ↗
46. Francisco E, Recio JM, Blanco MA, Pendás AM, Costales A (1998) Quantum-mechanical study of thermodynamic and bonding properties of MgF2. J Phys Chem A 102:1595–160110.1021/jp972516j ↗
47. Huang ZW, Zhao YH, Hou H, Han PD (2012) Electronic structural, elastic properties and thermodynamics of Mg17Al12, Mg2Si and Al2Y phases from first-principles calculations. Physica B Condens Matter 407:1075–108110.1016/j.physb.2011.12.132 ↗
48. Debye P (1912) Zur Theorie der spezifischen Wärmen. Ann Phys (Berl) 344:789–83910.1002/andp.19123441404 ↗
49. Nayak P, Gupta DC (2024) First-principles calculations to investigate thermoelectric, thermophysical, and optical properties of RNi₄P₁₂ (R= Sm, Eu) rare-earth metal skutterudites. Sci Rep 14:3158110.1038/s41598-024-76538-z ↗
50. Azzouz-Rached A, Hadi MA, Rached H, Hadji T, Rached D, Bouhemadou A (2021) Pressure effects on the structural, elastic, magnetic and thermodynamic properties of Mn2AlC and Mn2SiC MAX phases. J Alloys Compd 885:16099810.1016/j.jallcom.2021.160998 ↗
51. Raza HH, Murtaza G, Razzaq S, Azam A (2023) Improving thermodynamic properties and desorption temperature in MgH2 by doping Be: DFT study. Mol Simul 49:497–50810.1080/08927022.2023.2171075 ↗
52. Azzouz-Rached A, Bendjemai M, Husain M, Bentouaf A, Rekab-Djabri H, Tirth V, Algahtani A, Al-Mughanam T, Alghtani AH, Alrobei H (2023) Numerical simulation studies of the new quaternary MAX phase as future engineering applications: the case study of the Nb2ScAC2 (A= Al, Si) compounds. Sci Rep 13:2295310.1038/s41598-023-49172-4 ↗
53. Abid M, Hou X, Zheng W, Hussain RR (2017) High temperature and residual properties of reactive powder concrete–a review. Constr Build Mater 147:339–35110.1016/j.conbuildmat.2017.04.083 ↗
54. Touia A, Ameri M, Ameri I (2015) Synthesis, crystal structure and physical properties of the thulium filled skutterudite TmFe4P12 under the effect of the pressure: LDA and LSDA calculation. Optik (Stuttg) 126:3253–325910.1016/j.ijleo.2015.07.130 ↗
55. Laoufi SM, Touia A, Ameri M, Ameri I, Boufadi F, Boudia K, Slamani A, Belkharroubi F, Al-Douri Y (2016) Structural, electronic, elastic and thermodynamic properties of XFe4P12 (X= Tb and Dy) filled skutterudite using FP-LMTO method. Optik (Stuttg) 127:7382–739310.1016/j.ijleo.2016.04.034 ↗
56. Aouimer S, Ameri M, Bensaid D, Moulay NE, Bouyakoub AZ, Boufadi FZ, Ameri I, Al-Douri Y (2019) The elastic, electronic and thermodynamic properties of a new Cd based full Heusler compounds–a theoretical investigation using DFT based FP-LMTO approach. Acta Phys Pol, A. https://doi.org/10.12693/APhysPolA.136.12710.12693/APhysPolA.136.127 ↗
57. Sofi MY, Khan MS, Khan MA (2024) Control of spin on ferromagnetism and thermoelectric properties of K2GeMnX6 (X= Cl, Br, I) halide perovskites: emerging candidates for semiconductor spintronics and thermoelectric applications. Mater Adv 5:4913–493110.1039/D3MA01160G ↗
58. Aarifeen NU, Afaq A (2017) Effects of temperature and pressure on thermodynamic properties of Cd0.25Zn0.75Se alloy. Chin Phys B 26:12310310.1088/1674-1056/26/12/123103 ↗
59. Nemiri O, Ghemid S, Chouahda Z, Meradji H, El Haj Hassan F (2013) Structural, electronic, thermodynamic and thermal properties of zinc-blende InP , InAs and their InAsx P1-x ternary alloys via first principles calculations. Int J Mod Phys B 27:135016610.1142/S021797921350166X ↗
60. Bhat TM, Nabi M, Gupta DC (2019) Structural, elastic, thermodynamic and thermoelectric properties of Fe2TiSn Heusler alloy: high pressure study. Results Phys 12:15–2010.1016/j.rinp.2018.11.041 ↗
61. Saboori A, Dadkhah M, Fino P, Pavese M (2018) An overview of metal matrix nanocomposites reinforced with graphene nanoplatelets; mechanical, electrical and thermophysical properties. Metals (Basel) 8:42310.3390/met8060423 ↗