Interatomic potentials: Achievements and challenges

MH Müser, SV Sukhomlinov, L Pastewka - Advances in Physics: X, 2023‏ - Taylor & Francis
Interatomic potentials approximate the potential energy of atoms as a function of their
coordinates. Their main application is the effective simulation of many-atom systems. Here …

First-principles investigation of structural, mechanical and electronic properties for Cu–Ti intermetallics

YD Zhu, MF Yan, YX Zhang, CS Zhang - Computational Materials Science, 2016‏ - Elsevier
To design a high-performance Cu–Ti intermetallic coating, first-principles calculation is
conducted to systematically investigate the phase stability, mechanical and electronic …

Composition-structure-property correlations of complex metallic alloys described by the “cluster-plus-glue-atom” model

J Du, B Wen - Applied Materials Today, 2017‏ - Elsevier
Complex metallic alloys (CMAs) are important engineering materials with great scientific and
technological significance. Accurate description and better understanding of the atomic …

Customized development of promising Cu-Cr-Ni-Co-Si alloys enabled by integrated machine learning and characterization

S Pan, J Yu, J Han, Y Zhang, Q Peng, M Yang, Y Chen… - Acta Materialia, 2023‏ - Elsevier
Two types of alloys, Cu-Ni-Co-Si and Cu-Cr-Zr, are considered candidate materials for next-
generation integrated circuits due to their superior comprehensive performance. However …

Tailored gradient nanocrystallization in bulk metallic glass via ultrasonic vibrations

Y Zhang, S Sohrabi, X Li, S Ren, J Ma - Journal of Materials Science & …, 2025‏ - Elsevier
To advance materials with superior performance, the construction of gradient structures has
emerged as a promising strategy. In this study, a gradient nanocrystalline-amorphous …

Brazing SiC ceramics and Zr with CoCrFeNiCuSn high entropy alloy

Z Luo, G Wang, Y Zhao, C Tan, R He - Ceramics International, 2022‏ - Elsevier
CoCrFeNiCuSn high-entropy alloy and Cu foam composite interlayer was used as a filler for
the brazing of SiC ceramics and Zr. The microstructure and mechanical properties of the …

First-principles study on the structural, mechanical and thermodynamic properties of Cu-Cr-Zr alloy

Y Song, G Wang, J Ni, B Song, S Guo, X Li… - Physica B: Condensed …, 2024‏ - Elsevier
Abstract Cu-Cr-Zr alloy is widely recognized as one kind of high-strength and conductivity
Cu alloy, understanding the basic properties of compositional phases is crucial for preparing …

Synergistic effects of alloy elements on the structural stability, mechanical properties and electronic structure of Ni3Sn4: Using first principles

Y Han, J Chen, M Lin, K Zhang, H Lu - Vacuum, 2023‏ - Elsevier
Abstract Ni 3 Sn 4 and Ni 3 Sn 4-based ternary phases play an important role in the
interfacial connection in solder joints. In this study, we provide a detailed investigation of the …

Adhesion strength and stability of Cu (111)/TiC (111) interface in composite coatings by first principles study

K Zhang, Y Zhan - Vacuum, 2019‏ - Elsevier
Two atomic terminals and eight stacking sites models have been established by first
principles to study the atomic and electronic structures of Cu (111)/TiC (111) interface. The …

Microstructure and shear strength of SiC/Zr joint brazed with LiAlSiO4/graphene-coated Cu-foam composite interlayer

Z Luo, G Wang, Y Zhao, C Tan, R He - Ceramics International, 2023‏ - Elsevier
In the present work, the microstructures and mechanical properties of Cu-foam-(graphene,
LiAlSiO 4 and graphene/LiAlSiO 4) and a CoCrNiFeCuSn high-entropy alloy as a composite …