Article
Materials Science, Multidisciplinary
M. H. Sahafi, M. Mahdavi
Summary: In this study, density functional theory and the ab initio method were used to calculate the phonon spectrum, structural, elastic, and thermodynamic properties of ThP. The results showed that ThP has a mechanically stable structure and is an anisotropic material. The thermodynamic properties of ThP were calculated using the quasi-harmonic Debye model under high temperatures and pressures, revealing different trends in the Gruneisen parameter under varying conditions.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Chemistry, Physical
Amaria Morsli, Ali Bentouaf, Benzerdjab Amina Mahdad, Ibrahim Ameri, Mohammed Ameri, Brahim Aissa
Summary: The study focuses on the structural, electronic, thermodynamic, elastic, and magnetic properties of rare-earth based full Heusler alloys Mn(2)LuZ (Z = B, Al, Ga and In) using the FP-LMTO method within DFT and GGA. The compounds exhibit metallic behavior and are mechanically stable, with calculated properties providing reliable predictions for the compounds and awaiting experimental confirmation.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
(2021)
Article
Materials Science, Multidisciplinary
Chun-Mei Li, Jin-Ping Zhou, Bo Jiang
Summary: By using the first-principles exact muffin-tin orbital method in combination with the coherent potential approximation, the effects of alloying and magnetic disordering on the phase stability and thermodynamic properties of ferromagnetic L21- and D022-CoxCr78-xZ11Si11 alloys (Z=Ga and Al, 46 ≤ x ≤ 62) were systematically investigated. It was found that the D022 structure becomes increasingly stable with increasing x at 0 K. Moreover, the addition of Co results in an increase in the relative stability of the D022 phase due to an increase in the Co 3d minority density of states near the Fermi level in the L21 phase. The results also showed that the alloys exhibit a reentrant martensitic transformation and the critical temperature for this transformation decreases with increasing x for both Ga and Al alloys.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
M. Ozduran, M. O. Altay, A. Iyigor, M. Canli, N. Arikan
Summary: The structural, mechanical, electronic, and lattice dynamic properties of Ti2FeX inverse Heusler alloys were investigated via first-principles calculations. Mechanical stability, magnetic moments, and electronic band structure were examined, showing that these alloys are half-metallic at equilibrium lattice constant. Phonon spectra and thermodynamic properties were also analyzed, confirming the dynamic stability and investigating properties such as heat capacity and thermal expansion.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Qi-Qi Liang, De-Yuan Hu, Tian-Yu Tang, Hua-Xu Gao, Shi-Quan Wu, Li Li, Qi Dai, Yan-Lin Tang
Summary: In this paper, the elastic, chemical, electronic, magnetic, and phonon properties of CuNFe3 and CuNCo3 are calculated using first principles. The results indicate that they are ferromagnetic metal compounds with covalent and ionic bonds, and they have high bulk modulus and solid compressive resistance. CuNFe3 and CuNCo3 show potential applications in magnetic storage, computer core, and magnetic recording materials.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Lei Wei, Chun Wei, Jing Yu, Lei Zhang
Summary: In this study, the phase stability, elastic properties, electronic structures and thermal properties of Ti2AC compounds were calculated using DFT. The results showed that A-site elements have a significant influence on the lattice constant c rather than a. The compounds are both thermodynamically and mechanically stable. Ti2SiC has the highest bulk modulus, indicating higher compression resistance. Ti2InC has the lowest hardness due to its smallest shear modulus and C44 among the Ti2AC family. The chemical bond in all compounds is a combination of metallic and covalent bonds. Ti2InC and Ti2SnC compounds have potential applications in thermal barrier coating based on their low Debye temperatures.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Thermodynamics
A. E. Musikhin, M. A. Bespyatov
Summary: The high-temperature thermodynamic properties of terbium tris-dipivaloylmethanate dimer were studied, including heat capacity, entropy, enthalpy, Gibbs energy, and phonon density of states calculations. The obtained results provided important parameters and characteristics of thermodynamic functions in the solid phase existence region.
THERMOCHIMICA ACTA
(2021)
Article
Materials Science, Multidisciplinary
S. Nevin Balo, Murat Eskil
Summary: The study investigated the effect of different doses of gamma irradiation on Cu-23.36Al-2.78Be shape memory alloy, revealing changes in transformation temperatures, crystalite size, and hardness values. Results showed that irradiation led to decreased activation energies, changes in latent gas formation, and the observed formation of 18 R martensite structure with increasing dose.
APPLIED PHYSICS A-MATERIALS SCIENCE & PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
Yong Pan, Xianju Zhang
Summary: Al5W compound is a promising high-temperature material with high melting point, good mechanical properties, and corrosion resistance. First-principles calculations were applied to study its structural stability, elastic properties, elastic anisotropy, and melting point. Two novel Al5W phases (orthorhombic and rhombohedral structures) were predicted, with hexagonal Al5W showing the best thermodynamic stability.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Materials Science, Multidisciplinary
Zhiyuan Huang, Lidong Ma, Jianbao Zhang, Qing Zhou, Lei Yang, Haifeng Wang
Summary: A detailed solid-state density functional theory study was conducted on uranium dioxide, gamma uranium trioxide, and alpha triuranium octoxide. The calculated results were in good agreement with experimental results, providing meaningful data for further experimental investigations.
JOURNAL OF NUCLEAR MATERIALS
(2022)
Article
Chemistry, Physical
Xieyi Zhang, Yuanchun Huang
Summary: In this study, density functional theory was used to investigate the mechanical, thermodynamic, and electronic properties of the Al3V/Al interface. The results showed that the interface strength varied with different stacking styles and tensile directions, with Al3V(001)/Al(001) and Al3V(110)/Al(110) having the highest interface strength. Electronic properties revealed the formation of metallic and covalent bonds at the interface.
SURFACES AND INTERFACES
(2021)
Article
Nanoscience & Nanotechnology
Nilesh Kumar, Rajneesh Chaurasiya, Ambesh Dixit
Summary: The thermodynamic stability, electronic properties, and optical properties of III-nitride monolayers under strain are investigated using phonon band structure calculations. The results show that these monolayers are more sensitive to compressive strain and exhibit higher tensile strain tolerance.
Article
Physics, Multidisciplinary
Guijiang Li, Enke Liu, Guodong Liu, Wenhong Wang, Guangheng Wu
Summary: In this study, lattice dynamics, elastic properties and the disappearance of magnetism in equiatomic quaternary Heusler compounds CoMnVZ (Z = Al, Ga) were investigated using first principle calculations. The results showed that CoMnVAl is more structurally stable and has superior mechanical properties compared to CoMnVGa. The non-magnetic semiconductor CoMnVAl and magnetic topological semimetals Co2MnAl/Ga are found to be more suitable for growth in heterostructures. Additionally, theoretically compensated ferrimagnetic compounds can be achieved by tuning the occupation of localized atoms Mn in off-stoichiometric Co-Mn-V-Al/Ga compounds.
Article
Materials Science, Multidisciplinary
M. Saint-Paul, P. Monceau
Summary: The properties of specific heat and elastic stiffness components at the charge density wave phase transition in several one-dimensional and two-dimensional materials were examined. It was found that the thermodynamic properties of specific compounds could be explained using a standard mean field Landau theory. Experimental results showed that the amplitude of specific heat jump and longitudinal elastic constants at the CDW phase transition followed a certain pattern. The Landau approach and experimental results were discussed.
PHILOSOPHICAL MAGAZINE
(2021)
Article
Chemistry, Inorganic & Nuclear
D. Parajuli, K. Ramanjaneyulu, N. Murali, A. Ramakrishna, Khalid Mujasam Batoo, K. Samatha, V. Veeraiah
Summary: In this study, the DFT-FP-LAPW method was used to investigate the properties of BiMO3 (M = Al, Ga, and In). The structural, electronic, and optical properties were analyzed through energy band structure, density of states, and charge density calculations. The results showed that there is ionic bonding between Bi-O and a mixture of ionic and strong covalent bonds between M (Al, Ga, In)-O. These materials exhibit potential for applications in various devices such as memories, capacitors, and sensors.
INORGANIC CHEMISTRY COMMUNICATIONS
(2023)
Article
Materials Science, Multidisciplinary
Ling Qiao, Raju Ramanujan, Jingchuan Zhu
Summary: High-entropy alloys (HEAs) and medium-entropy alloys (MEAs) show promise for wear applications due to their excellent strength and fracture toughness. This study explores a series of AlxCrFeNi MEAs with varying Al content, evaluating the effects on crystal structures and mechanical properties such as hardness and wear resistance. The results show that increasing Al content leads to changes in microstructure and improved wear resistance.
ADVANCED ENGINEERING MATERIALS
(2022)
Article
Engineering, Electrical & Electronic
Moaid K. Hussain, Bashaer Jawad Kahdum, Ramesh Paudel, Stepan Syrotyuk
Summary: Recently, BAs:N mixed crystal semiconductors have attracted significant attention as ideal materials for the next generation of photovoltaic applications due to their excellent optoelectronic and elastic properties. The study finds that BAs1-xNx compounds are ideal candidates for photovoltaic devices, as they exhibit mechanical stability and suitable optical properties for practical applications.
JOURNAL OF ELECTRONIC MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Ling Qiao, R. V. Ramanujan, Jingchuan Zhu
Summary: In this study, the microstructure, hardness, and wear resistance of Fe2Ni2CrAl multi-principal elements alloy were investigated. The alloy showed a dual-phase structure and exhibited good wear resistance. Molecular dynamics simulations were also utilized to analyze the wear behavior at the nanoscale. The findings provided valuable insights into the wear mechanisms of Fe2Ni2CrAl alloys.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Nanoscience & Nanotechnology
Shambhu Bhandari Sharma, Ramesh Paudel, Rajendra Adhikari, Gopi Chandra Kaphle, Durga Paudyal
Summary: In this study, we investigated the structural and mechanical behavior of Janus CrSSe compared to conventional transition metal dichalcogenides (TMDs) CrS2 and CrSe2 using density functional theory (DFT). We found that Janus CrSSe has the potential for use in machinable optoelectronic and piezoelectric applications. The compound is chemically, mechanically, and dynamically stable with covalent bonds between the transition metal (Cr) and chalcogen (S, Se) atoms. The in-plane stiffness, shear and layer moduli, Poisson's ratio, and ultimate bi/uni-axial stress of Janus CrSSe are intermediate between CrS2 and CrSe2 monolayers. Additionally, Janus CrSSe exhibits isotropic behavior similar to TMDs. It can sustain a larger value of uni/bi-axial tensile strain and shows elastic-plastic behavior under higher-order strain.
PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
(2023)
Article
Materials Science, Multidisciplinary
Jingtao Huang, Mingwei Li, Jiaying Chen, Yuan Cheng, Zhonghong Lai, Jin Hu, Fei Zhou, Nan Qu, Yong Liu, Jingchuan Zhu
Summary: In this study, the vacancy formation energy and the migration energy of alloying atoms in the aluminum matrix were calculated using density functional theory. The vacancy formation energy of aluminum atom was found to be 0.70 eV, and the migration energy was 0.65 eV. The interaction energy between vacancy and alloying atoms in different periods followed a near-parabolic trend with increasing atomic number. Additionally, the diffusion activation energy of alloy atoms in the aluminum matrix exhibited a hump distribution in the same period, which can be explained by the distribution of electrons outside the nucleus.
Article
Chemistry, Physical
Jingtao Huang, Mingwei Li, Jiaying Chen, Yuan Cheng, Zhonghong Lai, Jin Hu, Fei Zhou, Nan Qu, Yong Liu, Jingchuan Zhu
Summary: In this paper, the effect of different temperatures on the mechanical properties of metal matrix composites was studied using a classical molecular dynamics approach, and the effects of the configuration and distribution of graphene in the metal matrix were also investigated. The results showed that in a monolayer graphene-reinforced aluminum matrix, the graphene and aluminum matrix exhibit shearing behavior during the stretching process, with the graphene pulling out from the aluminum matrix. The tensile stress tends to increase with the increase of the graphene area ratio in the parallel stretching direction, while it tends to decrease as the percentage of graphene area increases in the vertical stretching direction. The tensile stress of the system also decreases as the angle between graphene and the stretching direction increases in the parallel stretching direction. Understanding the effect of different graphene distribution in the aluminum matrix on the mechanical properties of composites is crucial for the design of high-strength graphene/metal matrix composites.
Article
Chemistry, Physical
Jingtao Huang, Mingwei Li, Jiaying Chen, Yuan Cheng, Zhonghong Lai, Jin Hu, Fei Zhou, Nan Qu, Yong Liu, Jingchuan Zhu
Summary: Based on density functional theory, this study investigates the diffusion migration behavior of alloy atoms in the aluminum matrix and the graphene/aluminum interface. It is found that aluminum atoms prefer to migrate towards the interface to facilitate the formation of the brittle phase Al4C3. The diffusion migration behaviors of 41 alloying atoms are calculated, and a group of alloying elements that tend to aggregate at the interface are identified. Furthermore, the migration behavior of alloying atoms at the graphene/aluminum interface with a carbon atom vacancy defect is explored.
SURFACES AND INTERFACES
(2023)
Article
Physics, Multidisciplinary
Shiyu Gu, Zhixuan Yao, Mingwei Li, Nan Qu, Erjun Bu, Xinshe Bai, Yong Liu, Zhonghong Lai, Jingchuan Zhu
Summary: This study employs machine learning algorithms to construct a composition-property model for ferritic ductile iron, demonstrating the reliability of the model in predicting the mechanical properties and providing valuable guidance for designing new ductile iron with high strength and plasticity.
Article
Materials Science, Multidisciplinary
Jingtao Huang, Ke Wang, Mingwei Li, Yuan Cheng, Zhonghong Lai, Jin Hu, Nan Qu, Yong Liu, Fei Zhou, Jingchuan Zhu
Summary: This paper systematically studied the electronic structure and interface stability of graphene/aluminum alloy interface using first-principles calculation based on density functional theory. The interactions of four different alloying atoms (Mg, Cu, Ti, and Ni) were analyzed, and the results show varying levels of micro-alloying and enhanced interfacial bonding stability with the coating of alloying atoms. The band structure calculations indicate that Cu and Mg have little impact on the integrity of graphene layers at the interface, while Ni and Ti are detrimental to the integrity of graphene at the interface. The study provides theoretical guidance for the development of aluminum alloy composites by exploring the impact of alloying atoms on the stability and electronic structure of the graphene/aluminum alloy interface.
Article
Chemistry, Physical
Jingtao Huang, Jingteng Xue, Mingwei Li, Yuan Cheng, Zhonghong Lai, Jin Hu, Fei Zhou, Nan Qu, Yong Liu, Jingchuan Zhu
Summary: The effects of alloying atoms on the stability and micromechanical properties of aluminum alloy were studied using a machine learning accelerated first-principles approach. It was found that certain alloy atoms exert a strengthening influence, providing theoretical guidance for selecting suitable alloy elements.
Article
Chemistry, Physical
Hongli Wang, Jian Zhang, Jingtao Huang, Chengchuan Wu, Xianguang Zhang, Zhonghong Lai, Yong Liu, Jingchuan Zhu
Summary: The effects of tempering time on the microstructure and mechanical properties of AerMet 100 steel were investigated. It was found that a tempering time of 5 to 7 hours at 482 degrees C achieved the desired balance of strength and toughness. Tempering time influenced the tensile strength, yield strength, and fracture toughness of the steel.
Article
Materials Science, Multidisciplinary
Jingtao Huang, Jingteng Xue, Mingwei Li, Yuan Cheng, Zhonghong Lai, Jin Hu, Fei Zhou, Nan Qu, Yong Liu, Jingchuan Zhu
Summary: In this study, the interfacial behavior and atom diffusion behavior of an Al4Si alloy were systematically investigated using first-principles calculations. The (111) surface was found to have the lowest surface energy among the five surfaces studied. The interfacial stability and strength of the Al/Al interface and Al/Si interface were examined, with the Al/Al interface showing the highest interfacial strength. The diffusion and migration behavior of Si atoms in the alloy system were also investigated, revealing a preference for diffusion to Al atomic vacancies.
Article
Materials Science, Multidisciplinary
Jingteng Xue, Jingtao Huang, Mingwei Li, Jiaying Chen, Zongfan Wei, Yuan Cheng, Zhonghong Lai, Nan Qu, Yong Liu, Jingchuan Zhu
Summary: This study presents an interpretable machine learning approach to design aluminium alloy composites reinforced with graphene. The model achieved accurate predictions of hardness and tensile strength, and the SHAP method unveiled the correlation between composition, process, and properties. The study confirms the ability of machine learning models to generalize and provides valuable insights for designing high-performance composites.
Article
Materials Science, Multidisciplinary
Limin Wei, Shuo Wang, Weixun Hao, Jingtao Huang, Nan Qu, Yong Liu, Jingchuan Zhu
Summary: This study presents a machine learning model for predicting the creep life of austenitic heat-resistant steel and compares it with traditional lifetime prediction methods. The results show that the prediction accuracy of the machine learning model depends on the model and dataset used. The machine learning model has better prediction accuracy and generalization ability compared to traditional models. The effect of input characteristics on creep life is consistent with experimental observations and theoretical analyses.
Article
Chemistry, Physical
Mingqing Liao, Yi Wang, Fengjiang Wang, Jingchuan Zhu, Zi-Kui Liu
Summary: This study investigates the thermal expansion and thermoelastic properties of a new carbon allotrope called pentadiamond using first principles. The results show that pentadiamond has lower thermal expansion, higher hardness, and bulk modulus compared to diamond. The unique characteristics of pentadiamond, such as low thermal expansion and high stability, make it a promising material for applications in anti-thermal-shock and accurate electronic devices.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
