Atomic-scale insights into the failure origins of polycrystalline thermoelectric materials: CoSb3, Mg2Si, and SnSe
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OpenAlex topics: Advanced Thermoelectric Materials and Devices · Machine Learning in Materials Science · Chalcogenide Semiconductor Thin Films
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References (51)
Show source-provided references
1. Recent trends and future perspectives of thermoelectric materials and their applications10.1039/D4RA03625E ↗
2. High performance thermoelectric materials: progress and their applications10.1002/aenm.201701797 ↗
3. Atomistic explanation of brittle failure of thermoelectric skutterudite CoSb310.1016/j.actamat.2015.11.021 ↗
4. Ultrahigh thermoelectric power factor achieved in Yb filled CoSb3 skutterudites through additional Al doping10.1016/j.cej.2023.148457 ↗
5. Fracture toughness of thermoelectric materials10.1016/j.mser.2021.100607 ↗
6. A multifunctional Mg 2 Si monolayer with negative Poisson's ratio and ultrahigh thermoelectric performance at room temperature10.1039/D3TA06260K ↗
7. Recent studies on the environmentally benign alkaline-earth silicide Mg2Si for middle-temperature thermoelectric applications10.3390/en15134859 ↗
8. Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals10.1038/nature13184 ↗
9. Ideal strength and deformation mechanism in high-efficiency thermoelectric SnSe10.1021/acs.chemmater.7b00279 ↗
10. Mechanical properties of thermoelectric generators10.1016/j.jmst.2022.10.081 ↗
11. Properties of single crystalline semiconducting CoSb310.1063/1.363405 ↗
12. The impact of nanostructuring on the thermal conductivity of thermoelectric CoSb310.1002/adfm.200400109 ↗
13. Dramatically reduced lattice thermal conductivity of Mg2Si thermoelectric material from nanotwinning10.1016/j.actamat.2019.02.041 ↗
14. Polycrystalline SnSe with a thermoelectric figure of merit greater than the single crystal10.1038/s41563-021-01064-6 ↗
15. Greatly enhanced mechanical properties of thermoelectric SnSe through microstructure engineering10.26599/JAC.2023.9220740 ↗
16. Tracking the sliding of grain boundaries at the atomic scale
17. Deep potential molecular dynamics: a scalable model with the accuracy of quantum mechanics10.1103/PhysRevLett.120.143001 ↗
18. Generalized neural-network representation of high-dimensional potential-energy surfaces10.1103/PhysRevLett.98.146401 ↗
19. Machine learning of accurate energy-conserving molecular force fields10.1126/sciadv.1603015 ↗
20. Gaussian approximation potentials: the accuracy of quantum mechanics, without the electrons10.1103/PhysRevLett.104.136403 ↗
21. Mobile dislocation mediated Hall-Petch and inverse Hall-Petch behaviors in nanocrystalline Al-doped boron carbide10.1016/j.jeurceramsoc.2023.09.079 ↗
22. Neural network potential for dislocation plasticity in ceramics10.1038/s41524-024-01456-7 ↗
23. Transformation-induced plasticity in CeO2-ZrO2 ceramics: atomic-scale insights using a deep neural network potential10.1016/j.actamat.2024.120661 ↗
24. Van der Waals semiconductor InSe plastifies by martensitic transformation10.1126/sciadv.ado9593 ↗
25. Structural and mechanical properties of monolayer amorphous carbon and boron nitride10.1103/PhysRevB.109.174106 ↗
26. DeePMD-kit: a deep learning package for many-body potential energy representation and molecular dynamics10.1016/j.cpc.2018.03.016 ↗
27. Structure refinement of skutterudite-type cobalt triantimonide, CoSb3
28. Madelung · 1983
29. Room temperature resonant ultrasound spectroscopy of single crystalline SnSe10.1021/acsaem.8b01129 ↗
30. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
31. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set10.1103/PhysRevB.54.11169 ↗
32. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set10.1016/0927-0256(96)00008-0 ↗
33. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
34. A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu10.1063/1.3382344 ↗
35. DP-GEN: a concurrent learning platform for the generation of reliable deep learning based potential energy models10.1016/j.cpc.2020.107206 ↗
36. End-to-end symmetry preserving inter-atomic potential energy model for finite and extended systems
37. Brittle failure mechanism in thermoelectric skutterudite CoSb310.1021/acs.chemmater.5b02268 ↗
38. Lattice dynamics of skutterudites: inelastic x-ray scattering on Co Sb 310.1103/PhysRevB.77.144301 ↗
39. Mechanical properties of skutterudites10.1166/sam.2011.1181 ↗
40. First-principle investigation of the structural, electronic, elastic, and elastic anisotropy properties and thermal stabilities of CeMg2Si2 and Mg2Si10.1088/2053-1591/ab3687 ↗
41. First principles study of structural, electronic and elastic properties of Mg2Si polymorphs
42. Atomsk: a tool for manipulating and converting atomic data files10.1016/j.cpc.2015.07.012 ↗
43. Fast parallel algorithms for short-range molecular dynamics10.1006/jcph.1995.1039 ↗
44. Mechanical softening of thermoelectric semiconductor Mg2Si from nanotwinning10.1016/j.scriptamat.2018.08.002 ↗
45. Ba-filling effect on the uniaxial tensile and compressive mechanical behavior of Crystalline CoSb3: a molecular dynamics study10.1007/s11664-014-3402-0 ↗
46. Simultaneous enhancement of mechanical and thermoelectric properties of polycrystalline magnesium silicide with conductive glass inclusion10.1016/j.actamat.2014.04.007 ↗
47. Mechanical properties of Mg2Si thermoelectric materials with the addition of 0–4 vol% silicon carbide nanoparticles (SiC NP)10.1007/s10853-015-8960-x ↗
48. Mechanical and thermoelectric properties of intragranular SiC-nanoparticle/Mg2Si composites10.1016/j.jallcom.2018.10.066 ↗
49. Linking stress-driven microstructural evolution in nanocrystalline aluminium with grain boundary doping of oxygen10.1038/ncomms11225 ↗
50. Effect of grain boundary doping/segregation on the mechanical behavior of Ta bicrystal10.1039/D4CE00603H ↗
51. The cleavage strength of polycrystals