Hexagonal nanosheets in amorphous BN: A first principles study

Durandurdu, Murat

doi:10.1016/j.jnoncrysol.2015.07.033

Cited by 14 publications

(9 citation statements)

References 28 publications

(40 reference statements)

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“…The model presents some odd membered rings due to the existence of B–B and N–N homopolar bonds and a small amount of four membered rings. As mentioned above, such four membered rings were also witnessed in our 2D structured amorphous model . It should be also noted here that ta‐C presents four‐membered rings as well .…”

Section: Resultssupporting

confidence: 85%

“…The angles near 90 o are due to the four membered rings formed in the disordered state. The four membered rings were also observed in a hexagonal‐like amorphous model generated in our previous study …”

Section: Resultssupporting

confidence: 66%

“…As mentioned above, such four membered rings were also witnessed in our 2D structured amorphous model. 26 It should be also noted here that ta-C presents four-membered rings as well. 27 Yet when the ring formation is considered, the basic difference between these two tetrahedral forms is the lack of three-membered rings in tetrahedral amorphous BN, in a stark contrast to ta-C.…”

Section: Resultsmentioning

confidence: 69%

“…The four membered rings were also observed in a hexagonal-like amorphous model generated in our previous study. 26 We perform the ring statistical analysis to have some information about the topological connectivity of the amorphous state and provide the analysis in Figure 4. The six-membered rings, only ring in cubic-BN, are the most frequent one in the amorphous configuration followed by eight-membered rings.…”

Section: Resultsmentioning

confidence: 99%

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Tetrahedral amorphous boron nitride: A hard material

Durandurdu

2019

J Am Ceram Soc

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We generate a tetrahedrally coordinated amorphous boron nitride (BN) model by means of first principles molecular dynamics calculations and report its mechanical and electrical properties in detail. The amorphous configuration is almost free from chemical disorder and consists of about 20% coordination defects, similar to tetrahedral (diamond‐like) amorphous carbon. Its theoretical band gap energy is about 2.0 eV, less than 4.85 eV estimated for cubic BN. The bulk modulus and Vickers hardness of tetrahedral amorphous BN are computed as 206 GPa and 28‐35 GPa, respectively. Based on these findings, we propose that tetrahedral noncrystalline BN can serve as electronic and hard materials as well.

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Section: Resultssupporting

confidence: 85%

Section: Resultssupporting

confidence: 66%

Section: Resultsmentioning

confidence: 69%

Section: Resultsmentioning

confidence: 99%

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Tetrahedral amorphous boron nitride: A hard material

Durandurdu

2019

J Am Ceram Soc

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“…Amorphous BN (a‐BN) is another interesting form of BN and can be prepared using different experimental techniques such as ball milling technique, very high frequency plasma chemical vapor deposition, etc . The short‐range order of a‐BN is predominantly due to sp 2 hybridization . It consists of randomly oriented h‐BN‐like nanosheets and it is almost free from chemical disorder (no homopolar bonds) …”

Section: Introductionmentioning

confidence: 99%

Hard boron rich boron nitride nanoglasses

Çetin

Durandurdu

2017

J Am Ceram Soc

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Boron-rich amorphous boron nitride (B x N 1Àx , 0.55 ≤ x ≤ 0.95) alloys are generated by means of ab initio molecular dynamics simulations and their local structure, mechanical properties and electronic structure are exposed. BN:B phase separations are perceived in all amorphous networks, suggesting that these materials can serve as nanoglass ceramics. The sp 2 hybridization is the main building unit in the BN-rich regions for low boron concentrations, and the models carry locally the signature of the two-dimensional hexagonal BN structure. The amorphous states having both sp 2 and sp 3 hybridizations form for boron contents between 70% and 80%. At higher boron concentrations, sp 3 hybridization with a fraction of~90%-98% is detected as seen in the cubic or wurtize BN crystals. In the boron rich regions, the ideal and defective pentagonal pyramids emerge at 60% boron content, and the first complete B 12 molecule develops at 70% boron concentration. In addition to the B 12 icosahedron, the formation of a cage-like B 16 molecule is, for the first time, discovered in some amorphous alloys. The isolated B 16 molecule is, however, found to be unstable. The Vickers harness calculations reveal that some of these amorphous alloys can serve as hard materials. When their electron properties are considered, all amorphous materials are predicted to be semiconducting. K E Y W O R D S B 16 molecule, boron nitride, boron rich, hard materials, nanoglass

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