Multiscale modelling in materials science and technology

被引:0
作者
Rapp, D. [1 ]
Xu, C. [1 ]
Sajadi, F. [1 ]
Xu, X. [1 ]
Schmauder, S. [1 ]
机构
[1] Inst Mat Testing Mat Sci & Strength Mat, Stuttgart, Germany
来源
CURRENT PERSPECTIVES AND NEW DIRECTIONS IN MECHANICS, MODELLING AND DESIGN OF STRUCTURAL SYSTEMS | 2022年
关键词
HYDROGEN EMBRITTLEMENT;
D O I
10.1201/9781003348443-40
中图分类号
TU [建筑科学];
学科分类号
0813 ;
摘要
In the recent past, multiscale materials modelling became a central idea in understanding present day's complex composites and in making progress in the development of advanced materials. Applications range from structural materials used in construction, predicting microstructures and mechanical properties of additively manufactured lightweight designs as well as functional materials such as electrically conductive polymers. This paper aims at giving recent examples from our recent work on multiscale material models as well as an overview of further work on the atomistic scale. It encompasses the prediction of electrical conductivity of conductive polymers, the investigation of hydrogen diffusion in Fe allotropes and the application of a modern machine-learning (ML) based approach to generate a very accurate interatomic potential for describing the Ni-Al interaction over a wide temperature range.
引用
收藏
页码:255 / 261
页数:7
相关论文
共 27 条
[1]  
Barin I., 1995, Thermochemical Data of Pure Substances, V3rd
[2]   Effects of curvature and alignment of carbon nanotubes on the electrical conductivity of carbon nanotube-reinforced polymers investigated by mesoscopic simulations [J].
Bartels, Julian ;
Juergens, Jan-Patrick ;
Kuhn, Eduard ;
Ploshikhin, Vasily .
JOURNAL OF COMPOSITE MATERIALS, 2019, 53 (08) :1033-1047
[3]   Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons [J].
Bartok, Albert P. ;
Payne, Mike C. ;
Kondor, Risi ;
Csanyi, Gabor .
PHYSICAL REVIEW LETTERS, 2010, 104 (13)
[4]   Hydrogen embrittlement of commercial purity titanium [J].
Briant, CL ;
Wang, ZF ;
Chollocoop, N .
CORROSION SCIENCE, 2002, 44 (08) :1875-1888
[5]   High-fidelity modelling of thermal stress for additive manufacturing by linking thermal-fluid and mechanical models [J].
Chen, Fan ;
Yan, Wentao .
MATERIALS & DESIGN, 2020, 196
[6]   Electrical percolation threshold of carbon black in a polymer matrix and its application to antistatic fibre [J].
Choi, Hyun-Jung ;
Kim, Moo Sung ;
Ahn, Damiro ;
Yeo, Sang Young ;
Lee, Sohee .
SCIENTIFIC REPORTS, 2019, 9 (1)
[7]  
CHOI JY, 1970, METALL TRANS, V1, P911
[8]   Hydrogen embrittlement of low carbon structural steel [J].
Djukic, M. B. ;
Zeravcic, V. Sijacki ;
Bakic, G. ;
Sedmak, A. ;
Rajicic, B. .
20TH EUROPEAN CONFERENCE ON FRACTURE, 2014, 3 :1167-1172
[9]   Accelerating high-throughput searches for new alloys with active learning of interatomic potentials [J].
Gubaev, Konstantin ;
Podryabinkin, Evgeny, V ;
Hart, Gus L. W. ;
Shapeev, Alexander, V .
COMPUTATIONAL MATERIALS SCIENCE, 2019, 156 :148-156
[10]   Diffusion coefficient of hydrogen interstitial atom in α-Fe, γ-Fe and ε-Fe crystals by first-principle calculations [J].
He, Yang ;
Li, Yaojun ;
Chen, Changfeng ;
Yu, Haobo .
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, 2017, 42 (44) :27438-27445