Review
Materials Science, Multidisciplinary
Touwen Fan, Wei Liu, Zixiong Ruan, Yuxin Cao, Tuo Ye, Jinzhong Liu, Feng Zhong, Xiaochao Tan, Houjiang Liang, Dongchu Chen, Pingying Tang, Yuanzhi Wu
Summary: The effects of intrinsic and substitutional point defects on the properties of 3C-SiC at different temperatures and pressures were studied using density functional theory. It was found that antisite defects are easier to form than vacancies, and M-X defects are usually more difficult to form than NMX defects. Vacancies and M-X defects greatly reduce the elastic modulus and shear modulus of 3C-SiC, while antisite defects and NMX defects have little effect. Defects have a significant influence on the coefficient of thermal expansion, but only slight changes on other thermodynamic properties.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Multidisciplinary
Pan Li, Long Huang, Jinmao Chen, Jianxin Zhang
Summary: A first-principles study was conducted on the structural, mechanical, electronic properties, and Debye temperature of Co21W18. The results show that Co21W18 is thermodynamically and mechanically stable under high pressure and has potential applications in extreme environments.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Bakhtiar Ul Haq, Se-Hun Kim, M. M. Alsardia, I. B. Khadka, Aijaz Rasool Chaudhry, S. AlFaify, R. Ahmed, Zulfiqar Ali Shah
Summary: In this study, the thermoelectric properties of various polytypes of GaN were investigated using first-principles approaches. It was found that p-type doping significantly enhanced the power factors (PFs) and figure-of-merits (zT) of the GaN polytypes, with optimal doping parameters identified for each polytype. The results showed high room-temperature PFs and zT values for the GaN polytypes, indicating their potential applications in thermoelectric devices for clean energy harvesting.
CURRENT APPLIED PHYSICS
(2023)
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
Jianbing Yang, Yanjun Zhao, Mingjun Pang, Lingfeng Zhao, Cong Xie, Fenggui Wei, Xingzhi Pang
Summary: This study investigates the influence of pressure on the mechanical, thermodynamic, and electronic properties of orthorhombic and hexagonal Ti3Sn compounds using first-principles calculations. The results show that high pressure improves the elastic moduli of the orthorhombic phase and the bulk modulus of the hexagonal phase. Moreover, high pressure enhances the Debye temperature and minimum thermal conductivity of the orthorhombic phase but has a maximum effect at 10 GPa for the hexagonal phase. The electronic structures reveal stronger p-d hybridization between Sn and Ti atoms in the orthorhombic phase compared to the hexagonal phase.
Article
Materials Science, Ceramics
Shi-Yu Liu, Shuoxin Zhang, Shiyang Liu, De-Jun Li, Zhiqiang Niu, Yaping Li, Sanwu Wang
Summary: Thermodynamics and first-principles calculations were used to investigate the structural stability and mechanical properties of fifty-six quinary high-entropy metal carbides, predicting the synthesis of thirty-eight new compounds. All the metal carbides were found to possess unique mechanical properties of high hardness and high fracture toughness, with the brittleness decreasing as the valence electron concentration increases.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2022)
Article
Materials Science, Multidisciplinary
Touwen Fan, Zixiong Ruan, Te Hu, Kai Wang, Shiyun Duan, Yuanxiang Deng, Pingying Tang, Yuanzhi Wu
Summary: This study investigates the mechanical, thermal, and electrical properties of L1(2)-Al3M compounds in Al-based alloys at different temperatures and pressures. The results show that these properties are closely related to the radius of M atoms and electron transfer from M to Al. Additionally, the study concludes that L1(2)-Al3M compounds are not suitable for thermoelectric devices and provides information on the thermal conductivity of Al alloys.
MATERIALS TODAY COMMUNICATIONS
(2022)
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, Multidisciplinary
Zhen-Yi Wei, Kang-Ming Hu, Bai-Sheng Sa, Bo Wu
Summary: The effects of pressure on the properties of fully ordered Ti2AlNb orthorhombic phase were studied using first-principles calculations. The alloy showed limited changes in elastic anisotropy under pressure, while the mechanical properties were significantly enhanced. The results provide insights for designing Ti2AlNb-based alloys for high-pressure applications.
Article
Engineering, Electrical & Electronic
Jiangyue Han, Dan Xu, Mengxin Yang, Fubo Tian
Summary: This study systematically investigated the crystal structures of SnxZn1-xO alloys and predicted a new ground state structure and several metastable structures. The results showed that pressure can promote the formation of stable SnO-ZnO alloys. The electronic structures and optical properties of the SnxZn1-xO system were also studied, revealing that the absorption peaks shift to higher energy with increasing pressure.
MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING
(2022)
Article
Materials Science, Ceramics
Ze Zhang, Shizhen Zhua, Yanbo Liu, Ling Liu, Zhuang Ma
Summary: In this study, six quaternary and quinary high-entropy transition metal and rare-earth diborides (HE TMREB2) were designed and their phase stability and properties were investigated. The results show that the addition of REB2 has a significant impact on the phase stability and thermal properties.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
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
Chemistry, Multidisciplinary
Bohayra Mortazavi, Mohammad Silani, Evgeny Podryabinkin, Timon Rabczuk, Xiaoying Zhuang, Alexander Shapeev
Summary: This study introduces the concept of first-principles multiscale modeling of mechanical properties and demonstrates the crucial role of machine learning interatomic potentials in achieving this goal. By investigating the mechanical/failure response, MLIPs can conveniently evaluate the mechanical properties of graphene/borophene coplanar heterostructures at room temperature.
ADVANCED MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
Hanze Liu, Shikun Zhang, Jing Zhang, Qiang Ren, Lifeng Zhang, Yanfeng Ge
Summary: Based on first-principles calculation using density functional theory, properties of non-metallic inclusions in steel were investigated, including structural, electronic, and mechanical properties. The influence of inclusions on mechanical and corrosion properties of steel was discussed. Non-metallic inclusions were found to have a spontaneous formation trend. Titanium nitride had the lowest formation energy and was the most easily formed, while inclusions of MnS had the largest formation energy and were relatively difficult to form. The minimum binding energy was observed for TiN, and the structure of TiN after formation was the most stable. The band gap of Al2O3 indicated that it was a non-conductive insulation material, while MgO, CaO, and CaS were semiconductor materials. The TiN had the highest bulk modulus, shear modulus, and Young's modulus. The Vickers hardness of MgO and TiN were relatively large, while the Vickers hardness of CaS inclusions was the smallest. Inclusions of TiN and MgO had a significant influence on the strength and hardness processing properties of steel. The average work function of inclusions followed the sequence of TiN > Fe > MgO > CaO > CaS > MnS. Inclusions of TiN and MnS had the greatest impact on pitting corrosion.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Hao Xiao, Shuang Zhao, Qingyuan Liu, Yuxin Li, Shijun Zhao, Fengping Luo, Yugang Wang, Qing Huang, Chenxu Wang
Summary: MAX phase materials, with their unique laminated atomic structures, exhibit both metal and ceramic properties, making them promising for advanced nuclear energy systems. The high entropy MAX (HE-MAX) phases, which have received much attention recently, still have unclear point defect properties due to chemical disorder. This study investigated the point defect properties in various HE-MAX phases and single-component M2SnC phases using first-principles calculations. The results provided fundamental insights into the effect of chemical disorder on point defect properties and proposed a new strategy for designing novel HE-MAX phases with better performance in nuclear applications.
Article
Thermodynamics
M. M. Mirzaee, A. Zolfaghari, A. Minuchehr, M. Aghaie
APPLIED THERMAL ENGINEERING
(2019)
Article
Nuclear Science & Technology
M. Barzegari, M. Aghaie, A. Zolfaghari
NUCLEAR SCIENCE AND TECHNIQUES
(2019)
Article
Nuclear Science & Technology
S. Ghaemi Far, M. Aghaie, A. Minuchehr, Gh Alahyarizadeh
PROGRESS IN NUCLEAR ENERGY
(2019)
Article
Nuclear Science & Technology
H. Ebrahimgol, M. Aghaie, A. Zolfaghari, Gh. Alahyarizadeh
ANNALS OF NUCLEAR ENERGY
(2019)
Article
Biochemistry & Molecular Biology
S. Faragi, A. Hamedani, Gh. Alahyarizadeh, A. Minuchehr, M. Aghaie, B. Arab
JOURNAL OF MOLECULAR MODELING
(2019)
Article
Multidisciplinary Sciences
H. Sarafraz, Gh Alahyarizadeh, A. Minuchehr, H. Modaberi, A. Naserbegi
SCIENTIFIC REPORTS
(2019)
Article
Nuclear Science & Technology
M. Safari, M. Aghaie, A. Minuchehr, Gh. Allahyarizadeh
ANNALS OF NUCLEAR ENERGY
(2019)
Article
Nuclear Science & Technology
S. M. Mahmoudi, M. Aghaie
ANNALS OF NUCLEAR ENERGY
(2019)
Article
Nuclear Science & Technology
M. Abedi Masir, M. Aghaie, Gh. Alahyarizadeh
PROGRESS IN NUCLEAR ENERGY
(2020)
Article
Nuclear Science & Technology
H. Ebrahimgol, M. Aghaie, A. Zolfaghari, A. Naserbegi
ANNALS OF NUCLEAR ENERGY
(2020)
Article
Thermodynamics
Z. Nourani, A. Naserbegi, Sh Tayyebi, M. Aghaie
THERMAL SCIENCE AND ENGINEERING PROGRESS
(2019)
Article
Engineering, Chemical
A. Naserbegi, A. Rezaei, Gh. Alahyarizadeh, M. Aghaie
DESALINATION AND WATER TREATMENT
(2019)
Article
Materials Science, Multidisciplinary
Ping Zhang, Xiujie Yue, Yeran Gao, Zhenyong Lin, Shunxiang Wang, Songting Zhang
Summary: This paper investigates the strengthening mechanism of highspeed cutting and solid particle-entrained waterjet peening (HSC-WJP) composite reinforcement on 7075-T6 aluminum alloy. The research results show that composite reinforcement can improve surface quality, reduce surface pits and roughness, and decrease the size of precipitation-free zone (PFZ) at grain boundaries.
Article
Materials Science, Multidisciplinary
Sangyoon Lee, Hwi Yoon, Sanghun Lee, Seung-min Chung, Hyungjun Kim
Summary: The wettability of metal oxides, particularly HfO2 thin films deposited via atomic layer deposition, and its correlation with surface free energy have been studied. It was found that surface oxygen species significantly affect the intrinsic hydrophilicity of HfO2 thin films, and the crystalline orientations also evolve with film thickness.
Article
Materials Science, Multidisciplinary
Changdong Yin, Yiwen Wu, Zhou Xu, Dongdong Ye, Jun Yao, Jianjun Chen, Qiang Liu, Xin Ge, Meiling Ding
Summary: This study proposed a new strategy to indirectly estimate the hydrogen diffusivity of metallic materials under tensile stress by combining the electrochemical hydrogen permeation test (EHPT), the hydrogen diffusion descriptive equation based on Fick's law, and hydrogen pre-charged tensile test. The results showed that the hydrogen permeation curve obtained was highly approximate to the theoretical trend. The hydrogen embrittlement (HE) susceptibility of the specimens increased with increasing stress.
Article
Materials Science, Multidisciplinary
Huan Luo, Wei-yi Wang, Xin Yu, Xian-jun Lei, Lang Liu, Guo-zheng Zha, Wen-long Jiang, Bin Yang, Bao-qiang Xu
Summary: Separating selenium and tellurium is a general challenge in material and non-ferrous metallurgical industries. This paper proposes a novel method that achieved efficient separation of selenium and tellurium using gas-liquid equilibrium phase diagram and valence regulation-vacuum gasification technique.
Article
Materials Science, Multidisciplinary
Fan Zhang, Rong Xin Wang, Aiqin Tian, Fangzhi Li, Jianping Liu, Hui Yang
Summary: Deposition of Pd/Pt/Au three-layer films on p-GaN under high and ultra-high vacuum conditions was studied to investigate the electrical contact properties. Linear I-V curves were observed in samples deposited under ultra-high vacuum conditions, while nonlinear I-V characteristics were obtained in samples deposited under high vacuum conditions. The study also found that the samples deposited under high vacuum conditions had higher amounts of oxygen and Pd oxide. The oxide layer had an additional influence on the electrical characteristics of the Pd/Pt/Au/p-GaN contact.
Article
Materials Science, Multidisciplinary
Hongli Liu, Chengzhe Liu, Ying Sui, Zhongxian Liu, Tiangang Zhang, Zhiqiang Zhang, Shuang Sun, Jianwei Jia
Summary: This study utilized polysiloxane and hafnium carbide to produce Si-N-C-O-Hf hybridized ceramic fibers, and obtained ceramic fibers with hemispherical particles on the surface through electrostatic spinning and pyrolysis. The ceramic fibers exhibited excellent thermal stability, oxidation resistance, and high temperature insulation.
Article
Materials Science, Multidisciplinary
M. Abaker, Nazar Elamin Ahmed, A. Saad, H. F. Khalil, E. M. M. Ibrahim, A. M. Adam
Summary: This paper systematically studied the internal structure and thermoelectric properties of In1-xGaxSb alloys prepared by melting synthesis at 1123 K. The results showed that doping with Ga in the In sites led to a significant increase in the Seebeck coefficient and power factor, while reducing the thermal conductivity. The maximum dimensionless figure of merit was observed at 403 K.
Article
Materials Science, Multidisciplinary
Fucheng Yu, Jinlong Ren, Jielin Zhang, Haiyang Chen, Xin Tian, Chenchen Feng, Cuixia Li, Jianbin Zhang, Xianxi Tang, Xiaogang Hou
Summary: An environmentally friendly ZnO@BiVO4 composite photocatalyst was prepared using in-situ self-assembly and solvothermal methods, demonstrating good photocatalytic performance. The mass ratio of BiVO4 and NCZ was found to influence the photocatalytic performance of the composite.
Article
Materials Science, Multidisciplinary
Yaoming Shao, Pingping Zheng, Tianhao Dong, Lianghuan Wei, Haifei Wu, Jianxiao Si
Summary: In this paper, Mg3Bi2 films were prepared on glass substrate using magnetron sputtering, and the phase composition and thermoelectric properties of the films were investigated with different atomic ratios. The films displayed a metastable cubic phase and high conductivity when the atomic ratio exceeded stoichiometry.
Article
Materials Science, Multidisciplinary
I. V. Uimanov, D. L. Shmelev, S. A. Barengolts
Summary: A two-dimensional axisymmetric model has been developed to study the prebreakdown processes in a cathode microprotrusion under an external electric field. The simulation results show that electrohydrodynamic instability leads to the formation of a nanometer-sized conical protrusion on the microprotrusion tip, significantly accelerating the heating process.
Article
Materials Science, Multidisciplinary
Weilun Zhang, Di Yang, Feng Gong, Yongjun Chen, Tian Chen, Zhiwen Xie, Sirui Yang
Summary: A novel Pt doping method was designed to improve the thermal stability of CrWN coating. The doping of Pt atoms effectively blocks the coherent growth of the grains and creates a significant mixing effect, resulting in a smooth surface with uniform element distribution.
Article
Materials Science, Multidisciplinary
Xiaoye Wang, Xiaoguang Yang, Wenna Du, Tao Yang
Summary: In this study, the effects of multiple growth parameters on self-catalyzed growth of InAs/GaSb axial heterostructured nanowires on Si substrate by MOCVD were investigated. It was found that the growth temperature and switching time have significant influences on the nanowire growth.
Article
Materials Science, Multidisciplinary
Weizhong Cui, Yan Zhao, Can Cui, Xing Liu, Beili Pang, Jianguang Feng, Hongzhou Dong, Liyan Yu, Lifeng Dong
Summary: This study introduces Co2+ cations into Cs2AgBiBr6 film to improve its quality, grain size, and conductivity, resulting in enhanced solar cell efficiency.
Article
Materials Science, Multidisciplinary
Jian Wang, Ke Yang, Xianming Cheng, Yalin Lu, Ganghui Wu, Yang Zhang, Yun Kan
Summary: The corrosion behavior and microstructural evolution of Sc microalloyed Al-3.2Cu-1.5Li alloys were investigated in detail. The microstructural results showed higher levels of dislocations density in the Sc microalloyed sample, which resulted in significantly refined grains and T1 precipitates. Microalloying with Sc changed the corrosion mode of the alloy and localized corrosion was found to occur preferentially at the subgrain within unrecrystallized grains with high grain stored energy.
Article
Materials Science, Multidisciplinary
Weifeng Liu, Na Liu, Kaiqiang Song, Meiqin Zeng, Zhongchen Lu
Summary: Monoclinic WO3 prepared through plasma milling exhibits higher photocatalytic activity due to its higher surface area, increased oxygen vacancies, and defects.