Article
Materials Science, Multidisciplinary
Feng Li, Jia-Xiang Shang
Summary: The ideal tensile strengths of Cr along different crystallographic directions were determined using the first-principles method. The results showed that Cr has different ideal tensile strengths depending on its magnetic properties and crystallographic direction. The [001] direction was identified as the weakest, leading to cleavage failure in Cr. The correlation between the magnetic moment and volume in anti-ferromagnetic Cr was also analyzed, revealing an increase in magnetic moment with increasing volume and its eventual disappearance with increasing strain. Additionally, the density of states during the loading process was discussed.
Article
Chemistry, Physical
Yaxin Liu, Xudong Zhang, Feng Wang
Summary: In this study, the structural stability, elastic properties, and mechanical properties of TiSi, Ti5Si3, and Ti(5)Si(4) were investigated using first-principles calculations. The results showed that these three silicides exhibit good structural stability and elastic anisotropy, with Ti5Si3 displaying the highest anisotropy and tensile strength.
CHEMICAL PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Xiangkai Chen, Xiaohua Chen, Zidong Wang, Yanlin Wang, Kaixuan Chen, Yuzhi Zhu
Summary: Chemical short-range ordering clusters L1(2)-Al3Zr can simultaneously improve the ideal tensile strength and ductility when introduced into pure Al supercell. The larger the volume fraction of chemical short-range ordering clusters L1(2)-Al3Zr, the larger the ideal tensile strength. This work reveals the strengthening mechanism of chemical short-range ordering clusters L1(2)-Al3Zr on the pure Al supercell and its effect on ductility.
Article
Physics, Multidisciplinary
Kun Wang, Yingjie Qiao, Xiaohong Zhang, Xiaodong Wang, Yiming Zhang, Peng Wang, Shiyu Du
Summary: First-principles calculations based on density functional theory with on-site Coulomb correction were used to examine the electronic structures, mechanical properties, and elastic anisotropy of U3Si2. Various methods were employed to obtain the dynamical properties of U3Si2 and to assess the structural stability of the ideal strength calculation model. The study also explored the polycrystalline properties and ideal strengths of U3Si2, providing valuable insights for designing and developing it as a new fuel-cladding solution.
EUROPEAN PHYSICAL JOURNAL PLUS
(2021)
Article
Crystallography
Sipokazi Mabuwa, Velaphi Msomi
Summary: This research study investigates the influence of sampling direction on the microstructure and mechanical properties of dissimilar joints formed by friction stir welding (FSW). The results showed that the transverse dissimilar joint exhibited higher microhardness compared to the longitudinal dissimilar joint, while the longitudinal joint had a substantial increase in ultimate tensile strength and elongation.
Article
Engineering, Industrial
Georg Roedler, Felix Gabriel Fischer, Johannes Preussner, Valerie Friedmann, Carl Fischer, Andreas Weisheit, Johannes Henrich Schleifenbaum
Summary: This study investigated the mechanical properties of additively manufactured eutectic Al-Ni alloys, finding that the Al-7.5 wt. % Ni-2.0 wt. % Cu alloy surpassed an ultimate tensile strength of 500 MPa and an elongation at failure of 10 % while relying on economically feasible alloying strategies.
JOURNAL OF MATERIALS PROCESSING TECHNOLOGY
(2021)
Article
Crystallography
Yun Wei, Ben Niu, Qijun Liu, Zhengtang Liu, Chenglu Jiang
Summary: In this paper, the mechanical properties of Cu-Ni alloys were calculated using the density functional theory (DFT) method. It was found that the Ni-rich Cu-Ni alloys have higher mechanical parameters, while the Cu-rich alloys have smaller mechanical parameters, which is consistent with previous experimental results. This provides a design concept to improve alloy strength.
Article
Materials Science, Multidisciplinary
Jiahe Zhou, Weijian Chen, Xiaosong Shi, Shuting Li, Yafei Li, Chuanyang Lu, Huaxin Li, Yuwen Cheng, Jianguo Yang, Hai Zou, Yanming He
Summary: A nanometer-thick carbide layer is necessary on diamond to ensure compatibility with metal parts, and the properties of the diamond/carbide interface directly affect the performance of diamond devices. This study used first-principles calculations to investigate the properties and tensile responses of diamond(001)/TiC(111) interfaces. The results showed that hollow-site or C-termination favored a more stable interface due to stronger bonding and ionic attraction. Tensile simulations revealed that cleavage always started from Ti-C bonds. The findings provide atomic-level insight for characterizing diamond/TiC interfaces and lay the foundation for developing high-performance diamond devices.
INTERNATIONAL JOURNAL OF REFRACTORY METALS & HARD MATERIALS
(2023)
Article
Engineering, Multidisciplinary
Ida Hamidah, Agus Solehudin, Aam Hamdani, Lilik Hasanah, Khairurrijal Khairurrijal, Tedi Kurniawan, Rizalman Mamat, Rina Maryanti, Asep Bayu Dani Nandiyanto, Belkheir Hammouti
Summary: The increase in electrolyte concentration accelerates the corrosion process of copper alloys, but excessively high concentrations do not further affect the corrosion profile. Acidic and salt electrolytes have a greater impact on corrosion compared to alkaline solutions, as they can destroy the passivation layer. Corrosion rates are correlated with decreases in mechanical properties, leading to weakened atomic structure and increased fatigue during corrosion.
ALEXANDRIA ENGINEERING JOURNAL
(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
Energy & Fuels
Vipul Srivastava, Navdeep Kaur, Xiaotian Wang, Muhammad Mushtaq, Sajad Ahmad Dar
Summary: The Mn2PtCo Heusler alloy was studied for its structural, electronic, magnetic, mechanical, and thermodynamic properties using density functional theory. The alloy was found to have a ferromagnetic phase and metallic character with a magnetic moment in accordance with the Slater-Pauling rule. The analysis also revealed the brittle nature of the alloy. In addition, thermodynamic properties were estimated for potential applications in device fabrication.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH
(2021)
Article
Physics, Multidisciplinary
Zilin Cui, Xin Zhang, Yuhong Xu, Guangjiu Lei, Changjian Tang, Xi Chen, Heng Li, Yangyang Liu, Yiqin Zhu, Ming Li, Shaofei Geng, Qijun Liu, Yuxiang Ni, Haifeng Liu, Xianqu Wang, Jie Huang, Hai Liu, Jun Cheng
Summary: In this study, the lattice structure, mechanical properties, electronic structure, and thermodynamic properties of W1-xVx alloys were calculated and simulated. The addition of vanadium was found to increase the ductility while decreasing the strength of the alloys. These results can serve as a reference for selecting plasma facing materials in fusion reactor design.
Article
Crystallography
Lihua Zhang, Jijun Li, Jing Zhang, Yanjie Liu, Lin Lin
Summary: The effects of uniaxial tensile strain on the mechanical properties of the Al6MgNb compound were investigated using first-principles calculations. The compound was found to be stable in a strain range of 0-12%. The shear modulus, bulk modulus, and Young's modulus all decreased with increasing strain, while the Poisson ratio initially increased and then decreased. The compound exhibited optimal toughness at a strain of 7%. The Vickers hardness initially decreased and then remained stable with increasing strain. The ratio of bulk modulus to shear modulus increased and then decreased with strain. The compression anisotropy, shear anisotropy, and universal anisotropy index all increased with increasing strain.
Article
Materials Science, Multidisciplinary
Jindou Ru, Rui Ma, Mingpan Wan, Quan Xie
Summary: This study investigates the formability, electronic structures, Debye temperatures, and mechanical properties of TiVCrTa multicomponent alloys with different crystal structures using first principles methods. The results show that these alloys exhibit good ductility and stability, and have different mechanical properties, electronic structures, and atomic bonding characteristics in different directions.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Yanli Lu, Yi Wang, Yifan Wang, Meng Gao, Yao Chen, Zheng Chen
Summary: The study found that the hydrogen solution energy of V-Ni-M alloys is higher than pure vanadium, but the ability to capture hydrogen atoms is lower. In addition, V-Ni-M alloys exhibit higher resistance to embrittlement and smaller diffusion coefficients, making them suitable for hydrogen separation. In terms of mechanical properties, V-Ni-Ti has the best deformation resistance, while V-Ni-Si performs best in terms of thermal properties.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
