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

2021 ◽  
Vol 14 ◽  
pp. 2932-2944
Author(s):  
Lu Chen ◽  
Yefei Li ◽  
Bing Xiao ◽  
Qiaoling Zheng ◽  
Dawei Yi ◽  
...  
Keyword(s):  
Tensile Strength ◽  
High Throughput ◽  
Interfacial Energy ◽  
First Principles ◽  
Α Al2o3 ◽  
Adhesion Work

Accelerated Discovery of High-Refractive-Index Polyimides via First-Principles Molecular Modeling, Virtual High-Throughput Screening, and Data Mining

2019 ◽  
Author(s):  
Mohammad Atif Faiz Afzal ◽  
Mojtaba Haghighatlari ◽  
Sai Prasad Ganesh ◽  
Chong Cheng ◽  
Johannes Hachmann
Keyword(s):  
Data Mining ◽  
Refractive Index ◽  
High Throughput ◽  
First Principles ◽  
High Throughput Screening ◽  
Large Scale ◽  
Computational Study ◽  
High Refractive Index ◽  
Structural Features ◽  
Learning Program

<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>

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

Metals ◽  
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.

First-principles calculations of group IIA and group IV impurities in α−Al2O3

2020 ◽  
Vol 4 (7) ◽  
Author(s):  
Toshihiro Futazuka ◽  
Ryo Ishikawa ◽  
Naoya Shibata ◽  
Yuichi Ikuhara
Keyword(s):  
First Principles ◽  
Group Iv ◽  
First Principles Calculations ◽  
Α Al2o3

First-principles-based high-throughput computation for high entropy alloys with short range order

2021 ◽  
pp. 160776
Author(s):  
V. Sorkin ◽  
S. Chen ◽  
Teck L. Tan ◽  
Z.G. Yu ◽  
M. Man ◽  
...  
Keyword(s):  
High Throughput ◽  
First Principles ◽  
Short Range ◽  
Short Range Order ◽  
Range Order ◽  
High Entropy Alloys ◽  
High Entropy

Helium stability and its interaction with H in α-Al2O3: a first-principles study

2016 ◽  
Vol 18 (3) ◽  
pp. 1649-1656 ◽  
Author(s):  
Guikai Zhang ◽  
Xin Xiang ◽  
Feilong Yang ◽  
Xuexing Peng ◽  
Tao Tang ◽  
...  
Keyword(s):  
First Principles ◽  
First Principles Study ◽  
Α Al2o3

Forms of H and He-related defects in α-Al2O3are Hei, Hi+, [Hei–H+]+, [HeAl3−–H+]2−and [HO+–Hei]+.

Fast hydrogen diffusion along the Σ7 grain boundary of α-Al2O3: A first-principles study

2016 ◽  
Vol 41 (47) ◽  
pp. 22214-22220 ◽  
Author(s):  
Fei Wang ◽  
Wensheng Lai ◽  
Rusong Li ◽  
Bin He ◽  
Sufen Li
Keyword(s):  
Grain Boundary ◽  
First Principles ◽  
Hydrogen Diffusion ◽  
First Principles Study ◽  
Α Al2o3

First principles simulations of Cu and Au deposition on α-Al2O3 (0001) surface

2004 ◽  
Vol 238 (1-4) ◽  
pp. 228-232 ◽  
Author(s):  
Norge Cruz Hernández ◽  
Javier Fdez. Sanz
Keyword(s):  
First Principles ◽  
Α Al2o3
Sign in / Sign up

Export Citation Format

Share Document