Structural stability and electronic structures of (111) twin boundaries in the rock-salt MnS

Xue, Yun; Zhou, Yangtao; Chen, D.; Ma, Xiang

doi:10.1016/j.jallcom.2013.08.073

Cited by 21 publications

(10 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Besides the twin boundary, the rest of the planar defects in Figure e are also indexed to be along {111}-type planes. Because the (111) plane is the sliding plane of the cubic structure, the {111}-type planar defects are thus evidence of ductile deformation around the crack tip, resulting from the tensile stress field present around the crack tip. , In other words, the existence of the deformed zone around the crack tip region confirms that an intensive strain field is present around the crack tip, as mentioned in Figure . Due to the fragility of the rock-salt phase, this deformed zone only extends to a small range of ∼10 nm.…”

mentioning

confidence: 86%

“…The tensile field in the rock-salt platelet is the key factor for its fracturing. Although the compression strain field can be also present during cycling, the rock-salt phase tolerates compression strain better than tensile strain, 36,37 meaning that the compression strain cannot be the reason for the fracturing of the rock-salt platelet. Deformation of the Rock-Salt Platelet and Nucleation of the Crack Tip.…”

mentioning

confidence: 99%

See 1 more Smart Citation

Rock-Salt Growth-Induced (003) Cracking in a Layered Positive Electrode for Li-Ion Batteries

et al. 2017

View full text Add to dashboard Cite

For the first time, (003) cracking is observed and determined to be the major cracking mechanism for the primary particles of Ni-rich layered dioxides as the positive electrode for Li-ion batteries. Using transmission electron microscopy techniques, here we show that the propagation and fracturing of platelet-like rock-salt phase along the (003) plane of the layered oxide are the leading cause for the cracking of primary particles. The fracturing of the rock-salt platelet is induced by the stress discontinuity between the parent layered oxide and the rock-salt phase. The high nickel content is considered to be the key factor for the formation of the rock-salt platelet and thus the (003) cracking. The (003)-type cracking can be a major factor for the structural degradation and associated capacity fade of the layered positive electrode.

show abstract

mentioning

confidence: 86%

mentioning

confidence: 99%

Rock-Salt Growth-Induced (003) Cracking in a Layered Positive Electrode for Li-Ion Batteries

et al. 2017

View full text Add to dashboard Cite

show abstract

“…The cations and anions are represented by red and green spheres, respectively. The stability of the twin structure in MnS was verified by the DFT calculations on the twin boundary energy (TBE) and electronic structure 26 .…”

Section: Resultsmentioning

confidence: 99%

Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal

Zhou

Xue

Chen

et al. 2014

Sci Rep

Self Cite

View full text Add to dashboard Cite

Deformation twinning was thought as impossible in ionic compounds with rock-salt structure due to the charge effect on {111} planes. Here we report the presence and formation mechanism of deformation {111} twins in the rock-salt manganese sulphide (MnS) inclusions embedded in a hot-rolled stainless steel. Based on the atomic-scale mapping under aberration-corrected scanning transmission electron microscopy, a dislocation-based mechanism involved two synchronized shear on adjacent atomic layers is proposed to describe the dislocation glide and consequently twinning formation. First-principles calculations of the energy barriers for twinning formation in MnS and comparing with that of PbS and MgO indicate the distinct dislocation glide scheme and deformation behaviors for the rock-salt compounds with different ionicities. This study may improve our understanding of the deformation mechanisms of rock-salt crystals and other ionic compounds.

show abstract

“…[ 6 ] Twinning is the most common planar defect in materials and is widely found in crystals. [ 7–10 ] No matter naturally occurring or artificially fabricated, the twin boundary (TB) could affect the physical and chemical properties of materials. For instance, TBs have been shown to adjust the mechanical and transport properties of materials.…”

Section: Introductionmentioning

confidence: 99%

Twin Boundary and Fivefold Twins in Nickel Oxide

Zhao

Xing

et al. 2020

Physica Status Solidi (b)

View full text Add to dashboard Cite

Twinning is a common phenomenon in crystal growth and mechanical deformation. It plays a key role in tuning the mechanical and transport properties of metals. In transition metal oxides, the twinning may give additional changes related to magnetism. Herein, the atomic configuration and the electronic structure of the twin boundaries (TBs) in rock‐salt‐type NiO are studied, combining aberration‐corrected transmission electron microscopy and first‐principles calculations. For NiO, the twinning occurs on the (111) plane, with oxygen atoms located at the TB and antiferromagnetic (AFM) coupling between the mirroring Ni atomic planes near the TB. The configuration gives the TB energy of 0.26 J m−2. Atomic and magnetic structures of fivefold twins in NiO are also investigated. In the structure of fivefold twins with the lowest energy, ferromagnetic coupling is formed in the AFM TBs due to the competing exchange interaction at the core of fivefold twins.

show abstract

Structural stability and electronic structures of (111) twin boundaries in the rock-salt MnS

Cited by 21 publications

References 28 publications

Rock-Salt Growth-Induced (003) Cracking in a Layered Positive Electrode for Li-Ion Batteries

Rock-Salt Growth-Induced (003) Cracking in a Layered Positive Electrode for Li-Ion Batteries

Atomic-scale configurations of synchroshear-induced deformation twins in the ionic MnS crystal

Twin Boundary and Fivefold Twins in Nickel Oxide

Contact Info

Product

Resources

About