On the evolution of stresses due to lattice misfit at a Ni-superalloy and YSZ interface

Bhattacharyya, Abir; Maurice, David

doi:10.1016/j.surfin.2018.05.007

Cited by 38 publications

(12 citation statements)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The solid interfaces with lattice mismatches of 14 %, 31 % and 64 % are constructed to have the same lattice mismatch as Li(100)–LiF(100), Li(100)–Li 2 O(100), and Li(100)–Li 2 S(100) interfaces, respectively. These Li–SE interfaces with larger lattice mismatch of

f

≥14 % form disordered Li layer at interface, while heterogenous solid interfaces with

f

≤20 % are typically considered as semi‐coherent [15b] . The disordering of the Li interface layer as shown in the g ( r ) (Figure 3 b and c) and the fraction of non‐BCC Li atoms within the 1 nm interfacial Li layer (Figure 3 d) increase as the lattice mismatch increases, confirming the role of lattice mismatch in inducing the interface defect layer.…”

Section: Resultsmentioning

confidence: 99%

Interfacial Defect of Lithium Metal in Solid‐State Batteries

Yang

2021

Angew Chem Int Ed

View full text Add to dashboard Cite

All‐solid‐state battery with Li metal anode is a promising rechargeable battery technology with high energy density and improved safety. Currently, the application of Li metal anode is plagued by the failure at the interfaces between lithium metal and solid electrolyte (SE). However, little is known about the defects at Li–SE interfaces and their effects on Li cycling, impeding further improvement of Li metal anodes. Herein, by performing large‐scale atomistic modeling of Li metal interfaces with common SEs, we discover that lithium metal forms an interfacial defect layer of nanometer‐thin disordered lithium at the Li–SE interfaces. This interfacial defect Li layer is highly detrimental, leading to interfacial failure such as pore formation and contact loss during Li stripping. By systematically studying and comparing incoherent, coherent, and semi‐coherent Li–SE interfaces, we find that the interface with good lattice coherence has reduced Li defects at the interface and has suppressed interfacial failure during Li cycling. Our finding discovered the critical roles of atomistic lithium defects at interfaces for the interfacial failure of Li metal anode, and motivates future atomistic‐level interfacial engineering for Li metal anode in solid‐state batteries.

show abstract

f

≥14 % form disordered Li layer at interface, while heterogenous solid interfaces with

f

Section: Resultsmentioning

confidence: 99%

Interfacial Defect of Lithium Metal in Solid‐State Batteries

Yang

2021

Angew Chem Int Ed

View full text Add to dashboard Cite

show abstract

“…To investigate the potential of the LOH process in GaN‐related technologies, we used mono‐oriented MoN film as the seeding layer to grow epitaxial GaN film “on quartz glass substrate.” The lattice mismatch between the hexagonal (001) σ‐MoN and the hexagonal (001) GaN is only +11.1% calculated through the equation, f = ( a GaN − a MoN )/ a MoN , [ 41 ] where f represents the lattice mismatch, a GaN and a MoN are, respectively, the GaN and MoN lattice parameters. As we can see from Figure a, the a GaN value is about 3.216 Å, while the a MoN is about 2.893 Å from Figure 6b.…”

Section: Resultsmentioning

confidence: 99%

Lattice Orientation Heredity in the Transformation of 2D Epitaxial Films

Smajic

et al. 2021

Advanced Materials

View full text Add to dashboard Cite

9999999% has enabled the rapid development of modern information technologies within the last 70 years. [1,2] To meet the more complicated requirement in the coming 5G and big-data era, many other advanced electronic materials have been developed with promising applications in high-level multifunctional chips. They include GaN, [3,4] SiC, [5] diamond, [6] AlN, [7] ZnO, [8] 2D van der Waals (vdW) layered materials, [9] and perovskites. [10] However, preparing highly crystalline mono-oriented films or crystals with minimized defects is still a major bottleneck for these applications. [11][12][13][14][15] Direct epitaxial (Epi) growth has been widely explored to prepare highly oriented or monocrystal thin films in many material systems. The well-demonstrated examples include epitaxial wide bandgap semiconducting nitrides by metal-organic chemical vapor deposition (MOCVD), [4,16] epitaxial oxides (e.g., ZnO, In 2 O 3 , and Ga 2 O 3 ) by pulsed laser deposition (PLD) [17] or molecular beam epitaxy (MBE), [18] and 2D vdW-layered epitaxial films (e.g., graphene, [19] h-BN, [20] MoS 2 , [21] and WS 2 [22] ) by (MO)CVD. Generally, direct epitaxial deposition can be divided into three steps: 1) mono-oriented nucleation, 2) grain enlargement, and 3) formation of highly oriented continuous film. [21,[23][24][25] The epitaxial growth process has a strict requirement not only on the growth atmosphere, but also on the substrate. Well-designed MOCVD, PLD, and MBE systems could provide a precisely controlled atmosphere, but the highly oriented film can only be grown on single-crystal substrates with minor lattice mismatch. [26] For vdW-layered 2D materials, metal substrates are usually needed. For example, graphene and h-BN are usually grown on singlecrystal Cu substrate, [19,20] and single-crystal MoS 2 was recently demonstrated to grow on mono-oriented Au(111) surface. [21] However, these films must be transferred to fabricate devices, which raises a big concern about metal residue contamination. [27] Therefore, these traditional direct epitaxial growth techniques still have many limitations.This manuscript presents a unique process called "lattice orientation heredity" (LOH) for preparing various highlyoriented films, including 2D materials. Our process ensures that the lattice orientation of product films can be inherited by chemical conversion of precursor oxide films. Our process takesThe ability to control lattice orientation is often an essential requirement in the growth of both 2D van der Waals (vdW) layered and nonlayered thin films. Here, a unique and universal phenomenon termed "lattice orientation heredity" (LOH) is reported. LOH enables product films (including 2D-layered materials) to inherit the lattice orientation from reactant films in a chemical conversion process, excluding the requirement on the substrate lattice order. The process universality is demonstrated by investigating the lattice transformations in the carbonization, nitridation, and sulfurization of epitaxial MoO 2 , ZnO, and In 2 O 3 thin films....

show abstract

“…For example, lattice strain can occur in van der Waals heterostructures due to lattice mismatch. The 2D CCAs from alloying with the components of similar crystal structures and in-plane lattice constants can bring in heterostructures and multijunction of the materials with small lattice mismatch, which lowers the interface strain in a heterostructure [57][58][59].…”

Section: Introductionmentioning

confidence: 99%

High‐Throughput Computational Characterization of 2D Compositionally Complex Transition‐Metal Chalcogenide Alloys

Wang

Liu

Basu

2020

Advcd Theory and Sims

View full text Add to dashboard Cite

2D binary transition‐metal chalcogenides (TMCs) such as molybdenum disulfide exhibit excellent properties required for energy conversion applications. Alloying binary TMCs can form 2D compositionally complex TMC alloys (CCTMCAs) that possess remarkable properties from the constituent TMCs. High‐throughput workflow performing density functional theory (DFT) calculations based on the virtual crystal approximation (VCA) model (VCA‐DFT) is designed. The workflow is tested by predicting properties including in‐plane lattice constants, band gaps, effective masses, spin–orbit coupling, and band alignments of the Mo‐W‐S‐Se, Mo‐W‐S‐Te, and Mo‐W‐Se‐Te 2D CCTMCAs. The VCA‐DFT results are validated by computing the same properties using unit cells and supercells of selected compositions. The VCA‐DFT results of the abovementioned five properties are comparable to that of DFT calculations, with some inaccuracies in several properties of MoSTe and WSTe. Moreover, 2D CCTMCAs can form type II heterostructures as used in photovoltaics. Finally, Mo0.5W0.5SSe, Mo0.5W0.5STe, and Mo0.5W0.5SeTe 2D CCTMCAs are used to demonstrate the room‐temperature entropy‐stabilized alloys. They also exhibit high electrical conductivities at 300 K, promising for light adsorption devices. This work shows that the high‐throughput workflow using VCA‐DFT calculations provides a tradeoff between efficiency and accuracy, opening up opportunities in the computational design of other 2D CCTMCAs for various applications.

show abstract

On the evolution of stresses due to lattice misfit at a Ni-superalloy and YSZ interface

Cited by 38 publications

References 49 publications

Interfacial Defect of Lithium Metal in Solid‐State Batteries

Interfacial Defect of Lithium Metal in Solid‐State Batteries

Lattice Orientation Heredity in the Transformation of 2D Epitaxial Films

High‐Throughput Computational Characterization of 2D Compositionally Complex Transition‐Metal Chalcogenide Alloys

Contact Info

Product

Resources

About