Frontiers in Materials | Computational Materials Science

Original Research

Accepted on 08 Jul 2025

TiAlNb alloy interatomic potentials: comparing passive and active machine learning techniques with MTP and DeepMD

in Computational Materials Science

Anju Chandran
Archa Santhosh
Claudio Pistidda
Paul Jerabek
Roland C Aydin
Christian J Cyron

Frontiers in Materials

doi 10.3389/fmats.2025.1591955

Original Research

Published on 02 Jul 2025

Rapid mold optimization based on ultraviolet curing 3D printing technology

in Computational Materials Science

Hanyu Rao
Xinyu Bai
Wen Yan
Jie Liu

Frontiers in Materials

doi 10.3389/fmats.2025.1605771

527 views

Original Research

Accepted on 23 Jun 2025

Enhancing Phase Change Thermal Energy Storage Material Properties Prediction with Digital Technologies

in Computational Materials Science

Minghao Yu
Jing Liu
Cheng Chen
Mingyue Li

Frontiers in Materials

doi 10.3389/fmats.2025.1616233

219 views

Original Research

Published on 06 Jun 2025

Digitized material design and performance prediction driven by high-throughput computing

in Computational Materials Science

Hanhui Li
Jiao Yang
Jingxu Yao
Chuanxin Sheng

Frontiers in Materials

doi 10.3389/fmats.2025.1599439

1,322 views

Original Research

Published on 14 Apr 2025

Classification, identification, and quantitative study of defects in aluminum plates using pulsed alternating current field measurement combined with principal component analysis

in Computational Materials Science

Qingxiao Kong
Shuwei Pan
Lilong Lin
Xinfeng Li

Frontiers in Materials

doi 10.3389/fmats.2025.1569055

1,040 views

Original Research

Published on 08 Apr 2025

Deep learning-driven medical image analysis for computational material science applications

in Computational Materials Science

Li Lu
Mingpei Liang

Frontiers in Materials

doi 10.3389/fmats.2025.1583615

1,513 views

Original Research

Published on 21 Jan 2025

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. Abd EL-Gawaad

Frontiers in Materials

doi 10.3389/fmats.2025.1542655

1,500 views
3 citations

Original Research

Published on 11 Dec 2024

Influence of microstructure on the wettability of tobacco leaves: a theoretical model and quantitative analysis

in Computational Materials Science

Jinxin Tie
Binfeng Shen
Yuehui Qiao
Wei Zhao
Ronghua Xu
Miao Wang
Kecheng Li
Jie Qian

Frontiers in Materials

doi 10.3389/fmats.2024.1485713

1,275 views

Original Research

Published on 05 Dec 2024

Comparative flank wear and produced chips types analysis of CNMG 120408 indexable cutting inserts after machining hardened 1.6582 steel

in Computational Materials Science

Karel Šramhauser
Pavel Kraus
Pavel Černý
Pavel Kříž
František Špalek
Roman Horký
Tomáš Zoubek
Vladimír Vochozka

Frontiers in Materials

doi 10.3389/fmats.2024.1432039

835 views

Original Research

Published on 14 Nov 2024

Prediction and analysis of strength and economic feasibility of filling materials under the influence of mix proportion and curing age

in Computational Materials Science

Yueying Zhang
Huizhen Liang
Shanshan Fei
Aijun Zhang
Juan Yu
Xuebin Qin

Frontiers in Materials

doi 10.3389/fmats.2024.1428859

753 views

Original Research

Published on 23 Oct 2024

Glass transition temperature of asphalt binder based on atomistic scale simulation

in Computational Materials Science

Yongwei Fang
Yingying Pang
Jiandong Zhang
Yihan Nie
Hongquan Lu

Frontiers in Materials

doi 10.3389/fmats.2024.1485669

1,148 views
1 citation

Original Research

Published on 22 Oct 2024

Modelling the properties of aerated concrete on the basis of raw materials and ash-and-slag wastes using machine learning paradigm

in Computational Materials Science

Olga Rudenko
Darya Galkina
Marzhan Sadenova
Nail Beisekenov
Monika Kulisz
Meiram Begentayev

Frontiers in Materials

doi 10.3389/fmats.2024.1481871

2,500 views
2 citations

Original Research

Published on 10 Oct 2024

Enhancing material property prediction with ensemble deep graph convolutional networks

in Computational Materials Science

Chowdhury Mohammad Abid Rahman
Ghadendra Bhandari
Nasser M. Nasrabadi
Aldo H. Romero
Prashnna K. Gyawali

Frontiers in Materials

doi 10.3389/fmats.2024.1474609

2,095 views
4 citations

Original Research

Published on 03 Oct 2024

Comparative analysis of ternary TiAlNb interatomic potentials: moment tensor vs. deep learning approaches

in Computational Materials Science

Anju Chandran
Archa Santhosh
Claudio Pistidda
Paul Jerabek
Roland C. Aydin
Christian J. Cyron

Frontiers in Materials

doi 10.3389/fmats.2024.1466793

2,622 views
1 citation

Original Research

Published on 16 Sep 2024

Evaluation of design parameters for geosynthetic reinforced-soil integrated bridge system based on finite element analysis

in Computational Materials Science

Mahrukh Khan
Muhammad Umar
Mehtab Alam
Umair Ali
Nikolai Ivanovich Vatin
Hamad Almujibah

Frontiers in Materials

doi 10.3389/fmats.2024.1454201

1,411 views

Original Research

Published on 03 Sep 2024

Investigating the structural, electronic, and optical properties of the novel double perovskite K2AgBiI6 using DFT

in Computational Materials Science

Mohamed Karouchi
Abdelkebir Ejjabli
Omar Bajjou
Jamal Guerroum
Mohamed Al-Hattab
Mohamed A. Basyooni-M. Kabatas
Khalid Rahmani
Youssef Lachtioui

Frontiers in Materials

doi 10.3389/fmats.2024.1448400

2,682 views
11 citations