Introduction to Materials Informatics

Rajan, Krishna; Behler, Jörg; Pickard, Chris J.

doi:10.1039/d3ma90047a

Mater. Adv.

2023

DOI: 10.1039/d3ma90047a

|View full text |Cite

Introduction to Materials Informatics

Krishna Rajan

Jörg Behler²,

Chris J. Pickard

Abstract: Krishna Rajan, Jörg Behler and Chris J. Pickard introduce the Materials Advances themed collection on Materials Informatics.

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...

Citation Types

Supporting

Mentioning

Contrasting

Year Published

2023

Publication Types

Select...

Article1

Relationship

Self Cite0

Independent1

Authors

Journals

Cited by 1 publication

References 10 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

Ordering phenomena in ternary transition‐metal dichalcogenides: Critical role of lattice symmetry and vdW interaction

Zhang,

Zhu,

Liu

et al. 2023

Materials Genome Engineering Advances

View full text Add to dashboard Cite

Concentrated solid solution materials with huge compositional design space and normally unexpected property attract extensive interests of researchers. In these emerging materials, local composition fluctuation such as short‐range order (SRO), has been observed and found to have nontrivial effects on material properties, and thus can be utilized as an additional degree of freedom for material optimization. To exploit SRO, its interplay with factors beyond element‐level property, including lattice symmetry and bonding environment, should be clarified. In this work by using layered transition‐metal dichalcogenide Mo(X0.5X′0.5)2 (X/X′ = O, S, Se, or Te) with mixed element in the non‐metal sublattice as the platform, the ordering phenomena are systematically studied using multiscale simulations. As expected, electronegativity difference between X and X′ strongly regulates SRO. Additionally, SRO and long‐range order (LRO) are observed in the 2H and T/T′ phase of MoXX′, respectively, indicating a strong influence of lattice symmetry on SRO. More importantly, as vdW interaction is introduced, the SRO structure in 2H‐MoXX′ bilayer can be re‐configured, while the LRO in T/T′‐MoXX′ remains unchanged. Electronic insights for SRO and the resultant property variation are obtained. This work presents a thorough understanding of SRO in bonding complex systems, benefiting the SRO‐guided material designs.

show abstract

Ordering phenomena in ternary transition‐metal dichalcogenides: Critical role of lattice symmetry and vdW interaction

Zhang,

Zhu,

Liu

et al. 2023

Materials Genome Engineering Advances

View full text Add to dashboard Cite

show abstract

scite is a Brooklyn-based organization that helps researchers better discover and understand research articles through Smart Citations–citations that display the context of the citation and describe whether the article provides supporting or contrasting evidence. scite is used by students and researchers from around the world and is funded in part by the National Science Foundation and the National Institute on Drug Abuse of the National Institutes of Health.

Contact Info

customersupport@researchsolutions.com

10624 S. Eastern Ave., Ste. A-614

Henderson, NV 89052, USA

This site is protected by reCAPTCHA and the Google Privacy Policy and Terms of Service apply.

Blog Terms and Conditions API Terms Privacy Policy Contact Cookie Preferences Do Not Sell or Share My Personal Information

Made with 💙 for researchers

Part of the Research Solutions Family.

Introduction to Materials Informatics

Abstract: Krishna Rajan, Jörg Behler and Chris J. Pickard introduce the Materials Advances themed collection on Materials Informatics.

Cited by 1 publication

References 10 publications

Ordering phenomena in ternary transition‐metal dichalcogenides: Critical role of lattice symmetry and vdW interaction

Ordering phenomena in ternary transition‐metal dichalcogenides: Critical role of lattice symmetry and vdW interaction

Contact Info

Product

Resources

About