A hierarchical high-throughput first principles investigation on the adhesion work, interfacial energy and tensile strength of NiTi2 (100)/α-Al2O3 (0001) interfaces

<div>We present a high-throughput computational study to identify novel polyimides (PIs) with exceptional refractive index (RI) values for use as optic or optoelectronic materials. Our study utilizes an RI prediction protocol based on a combination of first-principles and data modeling developed in previous work, which we employ on a large-scale PI candidate library generated with the ChemLG code. We deploy the virtual screening software ChemHTPS to automate the assessment of this extensive pool of PI structures in order to determine the performance potential of each candidate. This rapid and efficient approach yields a number of highly promising leads compounds. Using the data mining and machine learning program package ChemML, we analyze the top candidates with respect to prevalent structural features and feature combinations that distinguish them from less promising ones. In particular, we explore the utility of various strategies that introduce highly polarizable moieties into the PI backbone to increase its RI yield. The derived insights provide a foundation for rational and targeted design that goes beyond traditional trial-and-error searches.</div>

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First-principles data integrated machine learning approach for high-throughput searching of ternary electrocatalyst toward oxygen reduction reaction

Chem Catalysis ◽

10.1016/j.checat.2021.06.001 ◽

2021 ◽

Author(s):

Hoje Chun ◽

Eunjik Lee ◽

Kyungju Nam ◽

Ji-Hoon Jang ◽

Woomin Kyoung ◽

...

Keyword(s):

Machine Learning ◽

Oxygen Reduction Reaction ◽

Oxygen Reduction ◽

High Throughput ◽

First Principles ◽

Reduction Reaction ◽

Learning Approach ◽

Machine Learning Approach

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First-Principles Study on Graphene/Mg2Si Interface of Selective Laser Melting Graphene/Aluminum Matrix Composites

Metals ◽

10.3390/met11060941 ◽

2021 ◽

Vol 11 (6) ◽

pp. 941

Author(s):

Zhanyong Zhao ◽

Shijie Chang ◽

Jie Wang ◽

Peikang Bai ◽

Wenbo Du ◽

...

Keyword(s):

Interfacial Energy ◽

First Principles ◽

Lattice Mismatch ◽

Van Der Waals ◽

Aluminum Matrix ◽

Van Der Waals Force ◽

Aluminum Matrix Composites ◽

Matrix Composites ◽

Charge Density Difference ◽

Interface Charge

The bonding strength of a Gr/Mg2Si interface was calculated by first principles. Graphene can form a stable, completely coherent interface with Mg2Si. When the (0001) Gr/(001) Mg2Si crystal plane is combined, the mismatch degree is 5.394%, which conforms to the two-dimensional lattice mismatch theory. At the interface between Gr/Mg2Si, chemical bonds were not formed, there was only a strong van der Waals force; the interfaces composed of three low index surfaces (001), (011) and (111) of Mg2Si and Gr (0001) have smaller interfacial adhesion work and larger interfacial energy, the interfacial energy of Gr/Mg2Si is much larger than that of α-Al/Al melt and Gr/Al interfacial (0.15 J/m2, 0.16 J/m2), and the interface distance of a stable interface is larger than the bond length of a chemical bond. The interface charge density difference diagram and density of states curve show that there is only strong van der Waals force in a Gr/Mg2Si interface. Therefore, when the Gr/AlSi10Mg composite is stressed and deformed, the Gr/Mg2Si interface in the composite is easy to separate and become the crack propagation source. The Gr/Mg2Si interface should be avoided in the preparation of Gr/AlSi10Mg composite.

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