Article
Chemistry, Physical
Linhui Bai, Yongle Hu, Xiubing Liang, Yonggang Tong, Jian Liu, Zibing Zhang, Yejun Li, Jian Zhang
Summary: This study investigated the effect of Ti alloying on the room temperature ductility of Refractory high entropy alloys (RHEAs), finding that Ti alloying effectively enhanced the atomic interaction, strength, and ductility of the alloy. The results suggest that first-principles calculation is an effective method to predict the alloying performance enhancement of RHEAs.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Multidisciplinary
N. Al-Zoubi
Summary: This study used the EMTO method combined with the CPA to investigate the effects of alloying elements Al, Sc, Ni, and Cu on the properties of TiVNbMoM high entropy alloys. The results show good agreement with experimental and theoretical data. It was found that the equiatomic systems are stable in the bcc structure, but alloying elements decrease this stability. Scandium significantly enlarges the lattice constants, and the alloying elements Al, Ni, and Cu improve hardness and reduce ductility, while Sc has the opposite effect. These findings provide insights for the design and improvement of high entropy alloys.
Article
Materials Science, Multidisciplinary
Xun Sun, Hualei Zhang, Dong Wang, Qiaoyan Sun, Shuangshuang Zhao, Song Lu, Wei Li, Levente Vitos, Xiangdong Ding
Summary: TiNb-based SMAs have great potential in biomaterials, but high transition temperature and limited recoverable strain are issues. A first-principles method was used to systematically study recoverable strain and transition temperature, finding that Zr can decrease M-s considerably while maintaining lattice strain. A Ti24Nb25Zr24S24Al3 HEA was designed to have large recoverable strain and low transition temperature simultaneously.
Article
Materials Science, Multidisciplinary
Xu Wang, Xiaofeng Li, Huiqi Xie, Touwen Fan, Li Zhang, Kaiyang Li, Yuankui Cao, Xiaohui Yang, Bin Liu, Peikang Bai
Summary: The effects of Al and La elements on the mechanical properties of CoNiFe0.6Cr0.6 high-entropy alloys with a face-centered cubic structure were investigated using first-principles calculations. The study discussed in detail the variations of various physical parameters as a function of Al and La concentration. The results showed that the resistance to deformation decreased with the increase of Al and La concentration, while the plasticity and ductility of the alloys improved. The addition of Al and La also strengthened the metallic characteristic of atomic bonding and increased the material's anisotropy.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Ceramics
Wenyu Lu, Lei Chen, Wen Zhang, Wentao Su, Yujin Wang, Yudong Fu, Yu Zhou
Summary: The formation of single-phase (TiZrNbTaMo)C and its related elastic properties were investigated using first-principles calculations. Experimental results confirmed the predictions and guided the optimization of materials preparation and performance tuning.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Shuncun Luo, Levente Vitos, Chunyang Zhao, Yue Su, Zemin Wang
Summary: The study successfully explains the phase stability between FCC and BCC in complex alloys using a newly developed phase-formation prediction model. Enthalpy dominates the free energy contribution at lower temperatures, while configurational entropy dominates at higher temperatures, with high magnetic moments on Fe-sites explaining abnormal phase transitions at high temperatures.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Diana Denice, A. Arya, Manoj Kumar, Gopika Vinod
Summary: This study investigates the electronic and cohesive properties of six silica polymorphs using Density Functional Theory (DFT), and suggests that adjusting the Hartree-Fock exchange energy fraction can improve the accuracy of the calculations.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Metallurgy & Metallurgical Engineering
Hui Xiao, Yu Liu, Kai Wang, Zhipeng Wang, Te Hu, Touwen Fan, Li Ma, Pingying Tang
Summary: The effects of Mn content on the mechanical properties of FeCoCrNiMnx(0 <= x <= 0.3) high-entropy alloys were investigated using first-principles calculations. The results show that the resistances to deformation decrease with increasing Mn content, with a significant reduction in ductility between 22% and 24% Mn content. The transition from metallic to directional bonding characteristics was observed between 22% and 24% Mn content. FeCoCrNiMn HEA exhibited higher Vickers hardness and yield strength compared to FeCoCrNi HEA, and was more prone to dislocation nucleation and twinning deformation.
ACTA METALLURGICA SINICA-ENGLISH LETTERS
(2021)
Article
Multidisciplinary Sciences
Zi-Jiang Liu, Xiao-Wei Sun, Cai-Rong Zhang, Shun-Jing Zhang, Zheng-Rong Zhang, Neng-Zhi Jin
Summary: This study uses first-principles calculations to investigate the anisotropy of elastic modulus, mechanical hardness, minimum thermal conductivity, acoustic velocity, and thermal expansion of magnesite under deep mantle pressure. The results are consistent with experimental findings and provide significant insights into the high-pressure physical properties of carbonates in the deep mantle.
SCIENTIFIC REPORTS
(2022)
Article
Chemistry, Physical
Wenjie Chen, Xinmei Li
Summary: In this study, the mechanical properties of four novel lightweight refractory high entropy alloys were investigated using theoretical calculations and experimental methods. The alloys exhibited significant improvement in strength and ductility compared to traditional refractory high entropy alloys. The calculations based on density functional theory accurately predicted the mechanical properties and provided insights into the alloying effects at the atomic and electronic levels. This research provides valuable guidance for the design and research of lightweight refractory high entropy alloys.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Nanoscience & Nanotechnology
M. Wang, Z. L. Ma, Z. Q. Xu, X. W. Cheng
Summary: The novel VxNbMoTa high-entropy alloys with vanadium concentrations of 0-25 at.% exhibit exceptional phase stability and high temperature strength, as well as excellent room-temperature ductility and resistance to high temperature deformation.
SCRIPTA MATERIALIA
(2021)
Article
Chemistry, Physical
Jutao Hu, Jinjing Zhang, Haiyan Xiao, Lei Xie, Guangai Sun, Huahai Shen, Pengcheng Li, Jianwei Zhang, Xiaotao Zu
Summary: In this study, the mechanical properties and thermal stability of HEA TiZrHfMoNb and its hydrides were investigated using first-principles calculations. The results showed excellent ductility and high temperature resistance, indicating the potential candidacy of HEA TiZrHfMoNb as a structural material in fusion reactors. Hydrogen distribution and lattice distortion in TiZrHfMoNb hydrides were found to affect mechanical strength and ductility, with hydrides in the phase transformation region expected to exhibit superior mechanical performance.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Fu Liang, Jin Du, Guosheng Su, Chonghai Xu, Chongyan Zhang, Xiangmin Kong
Summary: Through computer simulation methods, this research found that AlCoxCrFeNi HEAs have the best hardness and toughness properties with a Co content of 0.5, providing theoretical guidance for the preparation of HEAs with optimal mechanical properties.
Article
Chemistry, Physical
Jutao Hu, Jinjing Zhang, Haiyan Xiao, Lei Xie, Guangai Sun, Huahai Shen, Pengcheng Li, Jianwei Zhang, Xiaotao Zu
Summary: This study investigated the hydrogen storage properties of high entropy alloy TiZrVMoNb using density functional theory calculations. The results showed that it has a high hydrogen storage capacity and moderate hydrogen desorption temperature, indicating great potential as hydrogen storage materials.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Yu Gao, Kai Chong, Chang Liu, Yingwen Cao, Ting Xue, Fuqiang Guo, Yong Zou
Summary: The limited ductility of Refractory High Entropy Alloy (RHEA) at room temperature hinders its widespread application. However, predicting and optimizing their properties is challenging due to the complex composition of High Entropy Alloys (HEAs). First principles calculation is an efficient method for predicting material properties, and three modeling methods, namely Supercell (SC), Special quasi-random structure (SQS) and Virtual crystal approximation (VCA), are commonly used for high entropy alloys. By studying the effects of Ti and Ta contents on the mechanical properties of NbMoTaTiV, it was found that increasing Ti and decreasing Ta contributed to enhanced toughness of the alloy.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)