Frontiers in Materials | Computational Materials Science

Original Research

Accepted on 25 Sep 2026

Topology-mediated deformation and failure mechanisms in heterogeneous cellular SiCp/Al composites revealed by mesoscale finite element analysis

in Computational Materials Science

Haipeng Chen
Zhong Zheng
Bo Yuan
Sainan Ma
Likun Wang
Bowen Gong
Wenting Ouyang
Dongming Chen
Cheng Liu
Xiang Gao

Frontiers in Materials

190 views

Original Research

Accepted on 18 Sep 2026

Design and Optimization of an Ag/Cu–Black Phosphorus/Franckeite Heterostructure for High-Sensitivity Surface Plasmon Resonance Biosensing

in Computational Materials Science

Tobias Otieno
Jacob W

Frontiers in Materials

244 views

Original Research

Accepted on 15 Sep 2026

Dual-Attention Multi-Scale Learning for Aluminum-Scrap Classification and Route-Level Diagnostics in Industrial Recycling

in Computational Materials Science

Yandong Yuan
Yuheng Li

Frontiers in Materials

245 views

Original Research

Published on 14 Sep 2026

Phase-stability-guided explainable machine learning for mechanical-property prediction and experimentally supported candidate screening of high-entropy alloys

in Computational Materials Science

Derong Yuan
Delin Yuan
Xiaoyu Xu

Frontiers in Materials

doi 10.3389/fmats.2026.1933571

1,228 views

Original Research

Published on 09 Sep 2026

Bayesian optimization driven co-regulation of composition design and sintering process parameters for piezoelectric ceramics

in Computational Materials Science

Tiantian Cheng
Junfeng Luo

Frontiers in Materials

doi 10.3389/fmats.2026.1906244

1,126 views

Review

Published on 03 Sep 2026

Machine learning for predicting the glass transition and melting temperatures of polymers: molecular representations, model architectures, and interpretability

in Computational Materials Science

Haiqian Guo
Yitian Zhang
Wei Zan
Jiejie Liu
Shuai Guo
Ayinishahan Dawuti
Xinwu Ba

Frontiers in Materials

doi 10.3389/fmats.2026.1919251

1,377 views

Original Research

Published on 26 Aug 2026

A computational strategy for improving efficiency in finite element analyses with non-linear zero-thickness interface elements

in Computational Materials Science

Giovanna Xotta
Ignacio Carol
Daniel Garolera
Caterina Biscaro

Frontiers in Materials

doi 10.3389/fmats.2026.1858607

1,046 views

Original Research

Published on 20 Aug 2026

Defect classification using the pulsed alternating current field measurement technique based on the Smoothed Pseudo Wigner-Ville distribution and principal component analysis

in Computational Materials Science

Qingxiao Kong
Lilong Lin
Xinfeng Li
Shuwei Pan
Yihuai Huang

Frontiers in Materials

doi 10.3389/fmats.2026.1894831

784 views

Original Research

Published on 13 Aug 2026

Mesh refinement ergodicity in heterogeneous concrete fracture: a combined virtual-interface element approach

in Computational Materials Science

Gabriel Chacón
Felipe L. Rivarola
Daniel van Huyssteen
Paul Steinmann
Guillermo Etse

Frontiers in Materials

doi 10.3389/fmats.2026.1906980

874 views

Review

Published on 22 Jul 2026

Hot rolling in the age of artificial intelligence: towards enhanced efficiency, quality and sustainability in steel industry

in Computational Materials Science

Nanfu Zong

Frontiers in Materials

doi 10.3389/fmats.2026.1910968

1,463 views
1 citation

Original Research

Published on 25 May 2026

First-principles investigation of NaX(Mn,Ti)O2 cathode material for rechargeable sodium-ion batteries

in Computational Materials Science

Tshifhiwa Steven Ranwaha
Ratshilumela Steve Dima
Nnditshedzeni Eric Maluta
Rapela Regina Maphanga

Frontiers in Materials

doi 10.3389/fmats.2026.1827271

1,625 views
1 citation

Original Research

Published on 21 May 2026

Foundation models for multimodal image data fusion in materials science

in Computational Materials Science

Ali Riza Durmaz
James D. Lamb
McLean P. Echlin
Tresa M. Pollock

Frontiers in Materials

doi 10.3389/fmats.2026.1815017

2,754 views
6 citations

Original Research

Published on 08 May 2026

Digital modeling approach for optimizing steel materials production in sports equipment manufacturing using artificial intelligence and high-throughput computational techniques

in Computational Materials Science

Wenzhao Wu
Yue Zhang

Frontiers in Materials

doi 10.3389/fmats.2026.1765832

1,970 views

Original Research

Published on 30 Apr 2026

Microstructure-property-corrosion degradation during 475 °C aging of additively manufactured UNS S32205 duplex stainless steel: experimental and statistical assessment

in Computational Materials Science

Santosh Kumar
V. Shamanth
Seelam Srikanth
Rayappa Shrinivas Mahale
Manjunath G. Avalappa
S. P. Jagadish
Chennabasappa Hampali

Frontiers in Materials

doi 10.3389/fmats.2026.1803869

2,194 views
1 citation

Correction

Published on 28 Apr 2026

Correction: Explainable AutoML models for predicting the strength of high-performance concrete using Optuna, SHAP and ensemble learning

in Computational Materials Science

Muhammad Salman Khan
Tianbo Peng
Muhammad Adeel Khan
Asad Khan
Mahmood Ahmad
Kamran Aziz
Mohanad Muayad Sabri Sabri
N. S. AbdEL-Gawaad

Frontiers in Materials

doi 10.3389/fmats.2026.1764787

1,489 views

Editorial

Published on 21 Apr 2026

Editorial: Digital technology for materials science and processes modelling

in Computational Materials Science

Nanfu Zong
Tao Jing
Kun Dou

Frontiers in Materials

doi 10.3389/fmats.2026.1846730

1,438 views
2 citations

Original Research

Published on 28 Jan 2026

Intelligent pavement moduli back-calculation using an SEM–transformer framework

in Computational Materials Science

Guozhong Wang
Yanqing Zhao

Frontiers in Materials

doi 10.3389/fmats.2025.1732297

2,808 views
2 citations

Original Research

Published on 20 Jan 2026

Deep learning-based image classification for microstructural analysis in computational materials science

in Computational Materials Science

Haiyan Liu
Penghua Zhu
Chenyu Tan

Frontiers in Materials

doi 10.3389/fmats.2025.1648653

4,732 views

Original Research

Published on 08 Jan 2026

Rapid non-contact detection of aggregate gradation based on stereo vision

in Computational Materials Science

Yanzhen Li
Bo Zang
Zhiyong Huang
Jiaming Tang

Frontiers in Materials

doi 10.3389/fmats.2025.1745325

2,676 views
1 citation

Original Research

Published on 07 Jan 2026

Physics-informed neural network–transformer for dual-objective prediction and mix optimization of backfill materials

in Computational Materials Science

Huizhen Liang
Yueying Zhang
Chengmi Xiang
Shanshan Fei
Han Wei
Bei Han
Aijun Zhang

Frontiers in Materials

doi 10.3389/fmats.2025.1737888

3,155 views
1 citation

Review

Published on 06 Jan 2026

Data-driven AI approaches for screening high-efficiency, stable, and lead-free perovskite photovoltaic materials: a review

in Computational Materials Science

Beibei Wang
Juan Wang
Liping Li
Dengwu Wang

Frontiers in Materials

doi 10.3389/fmats.2025.1669229

5,225 views
4 citations

Mini Review

Published on 22 Oct 2025

Modeling and design of micro-structures: focusing on functionally graded materials and future prospects

in Computational Materials Science

Tohru Hirano

Frontiers in Materials

doi 10.3389/fmats.2025.1659727

6,027 views
3 citations

Original Research

Published on 25 Sep 2025

Development of defect localization method for perforated carbon-fiber-reinforced plastic specimens using finite element method and graph neural network

in Computational Materials Science

Keisuke Nishioka
Yuta Kojima
Toshiya Saito
Kosuke Kawakami
Masahito Washiya
Mayu Muramatsu

Frontiers in Materials

doi 10.3389/fmats.2025.1652484

5,287 views
1 citation

Original Research

Published on 23 Sep 2025

Research on predicting flow stress of 7075 aluminum alloy using machine learning models

in Computational Materials Science

Qiang Wen
Zishen Cao
Sida Yang
Haoyu Tan
Fengzhan Zhou
Jiantao Yin
Tianhao Wang
Zhuo Qian
Guoyou Gan

Frontiers in Materials

doi 10.3389/fmats.2025.1671753

5,180 views
5 citations

215 articles

articles

Topology-mediated deformation and failure mechanisms in heterogeneous cellular SiCp/Al composites revealed by mesoscale finite element analysis

Design and Optimization of an Ag/Cu–Black Phosphorus/Franckeite Heterostructure for High-Sensitivity Surface Plasmon Resonance Biosensing

Dual-Attention Multi-Scale Learning for Aluminum-Scrap Classification and Route-Level Diagnostics in Industrial Recycling

Phase-stability-guided explainable machine learning for mechanical-property prediction and experimentally supported candidate screening of high-entropy alloys

Bayesian optimization driven co-regulation of composition design and sintering process parameters for piezoelectric ceramics

Machine learning for predicting the glass transition and melting temperatures of polymers: molecular representations, model architectures, and interpretability

A computational strategy for improving efficiency in finite element analyses with non-linear zero-thickness interface elements

Defect classification using the pulsed alternating current field measurement technique based on the Smoothed Pseudo Wigner-Ville distribution and principal component analysis

Mesh refinement ergodicity in heterogeneous concrete fracture: a combined virtual-interface element approach

Hot rolling in the age of artificial intelligence: towards enhanced efficiency, quality and sustainability in steel industry

First-principles investigation of NaX(Mn,Ti)O2 cathode material for rechargeable sodium-ion batteries

Foundation models for multimodal image data fusion in materials science

Digital modeling approach for optimizing steel materials production in sports equipment manufacturing using artificial intelligence and high-throughput computational techniques

Microstructure-property-corrosion degradation during 475 °C aging of additively manufactured UNS S32205 duplex stainless steel: experimental and statistical assessment

Correction: Explainable AutoML models for predicting the strength of high-performance concrete using Optuna, SHAP and ensemble learning

Editorial: Digital technology for materials science and processes modelling

Intelligent pavement moduli back-calculation using an SEM–transformer framework

Deep learning-based image classification for microstructural analysis in computational materials science

Rapid non-contact detection of aggregate gradation based on stereo vision

Physics-informed neural network–transformer for dual-objective prediction and mix optimization of backfill materials

Data-driven AI approaches for screening high-efficiency, stable, and lead-free perovskite photovoltaic materials: a review

Modeling and design of micro-structures: focusing on functionally graded materials and future prospects

Development of defect localization method for perforated carbon-fiber-reinforced plastic specimens using finite element method and graph neural network

Research on predicting flow stress of 7075 aluminum alloy using machine learning models