Zhangli Lai
Current Organizations / Institutes
The organizations/institutes from the scholar's latest article
Zhangli Lai has a total of 32 co-authors. Here are the top co-authors by number of shared publications:
- Xianshi Zeng
School of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, China
9 shared publications - Yufeng Wen
School of Science, Kaili University, Kaili 556011, China
6 shared publications - Chuncai Xiao
School of Mechanical and Electrical Engineering, Xinyu University, Xinyu 338004, China
3 shared publications - Kai Xiong
Yunnan University
3 shared publications - Baiyuan Yang
School of Mathematical Sciences and Physics, Jinggangshan University, Ji’an 343009, China
2 shared publications - Luliang Liao
School of Mechanical and Electrical Engineering, Xinyu University, Xinyu 338004, China
2 shared publications
Latest Publications
- Open Access
Structural, Elastic, Electronic, Magnetic, and Half-Metallic Properties of Full-Heusler Compounds Fe2LiZ (Z = Ge and Si): A First-Principles Study
The structural, elastic, electronic, magnetic, and half-metallic properties of full-Heusler LiSi and LiGe compounds were investigated using first-principles calculations. Among the studied configurations, the cubic XA structures in the ferromagnetic state for both compounds are the most stable. They exhibit mechanical stability, elastic anisotropy, and ductility. Compared to LiGe, LiSi demonstrates higher stability, stronger anisotropy, greater brittleness, higher Debye and melting temperatures, and a smaller Grüneisen parameter. Both compounds exhibit metallic majority-spin channels and semiconducting minority-spin channels. At the equilibrium lattice constant, LiSi and LiGe exhibit half-metallic gaps of 0.141 eV and 0.179 eV, respectively. Both compounds exhibit 100% spin-polarization ratio in specific lattice constant ranges. The total magnetic moment per formula unit (3.000 ) follows the generalized Slater–Pauling rule and depends on Fe atomic magnetic moments. These properties indicate that LiSi and LiGe hold promise for spintronic applications.Open AccessStructural, Elastic, Electronic, Magnetic, and Half-Metallic Properties of Full-Heusler Compounds Fe2LiZ (Z = Ge and Si): A First-Principles Study
The structural, elastic, electronic, magnetic, and half-metallic properties of full-Heusler LiSi and LiGe compounds were investigated using first-principles calculations. Among the studied configurations, the cubic XA structures in the ferromagnetic state for both compounds are the most stable. They exhibit mechanical stability, elastic anisotropy, and ductility. Compared to LiGe, LiSi demonstrates higher stability, stronger anisotropy, greater brittleness, higher Debye and melting temperatures, and a smaller Grüneisen parameter. Both compounds exhibit metallic majority-spin channels and semiconducting minority-spin channels. At the equilibrium lattice constant, LiSi and LiGe exhibit half-metallic gaps of 0.141 eV and 0.179 eV, respectively. Both compounds exhibit 100% spin-polarization ratio in specific lattice constant ranges. The total magnetic moment per formula unit (3.000 ) follows the generalized Slater–Pauling rule and depends on Fe atomic magnetic moments. These properties indicate that LiSi and LiGe hold promise for spintronic applications. - Open Access
A First-Principles Comparative Study on the Elastic and Related Properties of Ti3AC2 (A = Si, Ir, and Au) MAX Phases
The elastic, mechanical, acoustic, and thermal properties of Si, Ir, and Au MAX phases were systematically investigated using first-principles calculations based on density functional theory. The computed lattice parameters and elastic, mechanical, and acoustic properties were consistent with existing experimental and theoretical findings, confirming the intrinsic mechanical stability of these MAX phases. Single-crystal elastic stiffness constants were used to derive polycrystalline elastic moduli, directional dependencies of bulk, shear, and Young’s moduli, and anisotropic factors. The results revealed a ductility sequence of Si < Ir < Au, with Ir and Au exhibiting greater elastic anisotropy than Si. Additionally, sound velocities, Debye temperatures, minimum thermal conductivities, melting points, and Grüneisen parameters were determined. The findings showed that Si outperforms Ir and Au in sound velocity, average sound velocity, Debye temperature, and minimum thermal conductivity, while Ir has the highest melting point and Au the largest Grüneisen parameter. These results provide valuable insights into the design of related materials for high-performance applications.Open AccessA First-Principles Comparative Study on the Elastic and Related Properties of Ti3AC2 (A = Si, Ir, and Au) MAX Phases
The elastic, mechanical, acoustic, and thermal properties of Si, Ir, and Au MAX phases were systematically investigated using first-principles calculations based on density functional theory. The computed lattice parameters and elastic, mechanical, and acoustic properties were consistent with existing experimental and theoretical findings, confirming the intrinsic mechanical stability of these MAX phases. Single-crystal elastic stiffness constants were used to derive polycrystalline elastic moduli, directional dependencies of bulk, shear, and Young’s moduli, and anisotropic factors. The results revealed a ductility sequence of Si < Ir < Au, with Ir and Au exhibiting greater elastic anisotropy than Si. Additionally, sound velocities, Debye temperatures, minimum thermal conductivities, melting points, and Grüneisen parameters were determined. The findings showed that Si outperforms Ir and Au in sound velocity, average sound velocity, Debye temperature, and minimum thermal conductivity, while Ir has the highest melting point and Au the largest Grüneisen parameter. These results provide valuable insights into the design of related materials for high-performance applications. - Open Access
A Theoretical Study of Ordinary Dislocations and Order Twinning in γ-TiAl at Finite Temperatures
The generalized planar fault energies of 1/2<110] and 1/6<112] slip directions on {111} planes in -TiAl at temperatures up to 1500 K were predicted through first-principles calculations and quasi-harmonic approximation. The obtained unstable stacking and twinning fault (USF and UTF) energies, as well as superlattice intrinsic and extrinsic stacking fault (SISF and SESF) energies, are consistent with existing theoretical data. Results show that the USF, UTF, SISF, and SESF energies for both slip directions decrease overall as temperature increases. The effect of temperature on the 1/2<110] ordinary dislocation and 1/6<112] order twinning in -TiAl is further analyzed generalized planar fault energies. It is demonstrated that the nucleation of ordinary dislocation and twinning dislocations becomes more favorable with increasing temperature. Furthermore, it is shown that order twinning in -TiAl is more likely to occur at crack tips or grain boundaries, and its twinnability is enhanced at elevated temperatures.Open AccessA Theoretical Study of Ordinary Dislocations and Order Twinning in γ-TiAl at Finite Temperatures
The generalized planar fault energies of 1/2<110] and 1/6<112] slip directions on {111} planes in -TiAl at temperatures up to 1500 K were predicted through first-principles calculations and quasi-harmonic approximation. The obtained unstable stacking and twinning fault (USF and UTF) energies, as well as superlattice intrinsic and extrinsic stacking fault (SISF and SESF) energies, are consistent with existing theoretical data. Results show that the USF, UTF, SISF, and SESF energies for both slip directions decrease overall as temperature increases. The effect of temperature on the 1/2<110] ordinary dislocation and 1/6<112] order twinning in -TiAl is further analyzed generalized planar fault energies. It is demonstrated that the nucleation of ordinary dislocation and twinning dislocations becomes more favorable with increasing temperature. Furthermore, it is shown that order twinning in -TiAl is more likely to occur at crack tips or grain boundaries, and its twinnability is enhanced at elevated temperatures. - Open Access
First-Principles-Based Structural and Mechanical Properties of Al3Ni Under High Pressure
The structural, elastic, and thermal characteristics within the 0–30 GPa pressure range of Al3Ni intermetallic compounds were extensively studied using first-principles computational techniques. Using structural optimization, lattice parameters and the variation in volume variation under diverse pressures were determined, and the trends in their structural alteration with pressure were identified. The computed elastic constants validate the mechanical stability of Al3Ni within the applied pressure range and show that its compressive stiffness and shear resistance increase rapidly with increasing pressure. The Cauchy pressure variation implies that the metallic nature of Al3Ni increases gradually with increasing pressure. Moreover, through analysis of Poisson’s ratio, the anisotropy factor, and the sound velocity, we ascertained that pressure attenuates the anisotropic attributes of the material, and Al3Ni exhibits more pronounced isotropic characteristics and mechanical homogeneity under high-pressure conditions. The substantial increase in the Debye temperature further suggests that high pressure fortifies the lattice dynamic rigidity of the material. This current research systematically elucidated the stability of Al3Ni under high-pressure conditions and the law of the transformation of it mechanical behavior, providing a theoretical foundation for its application under extreme circumstances.
Open AccessFirst-Principles-Based Structural and Mechanical Properties of Al3Ni Under High Pressure
The structural, elastic, and thermal characteristics within the 0–30 GPa pressure range of Al3Ni intermetallic compounds were extensively studied using first-principles computational techniques. Using structural optimization, lattice parameters and the variation in volume variation under diverse pressures were determined, and the trends in their structural alteration with pressure were identified. The computed elastic constants validate the mechanical stability of Al3Ni within the applied pressure range and show that its compressive stiffness and shear resistance increase rapidly with increasing pressure. The Cauchy pressure variation implies that the metallic nature of Al3Ni increases gradually with increasing pressure. Moreover, through analysis of Poisson’s ratio, the anisotropy factor, and the sound velocity, we ascertained that pressure attenuates the anisotropic attributes of the material, and Al3Ni exhibits more pronounced isotropic characteristics and mechanical homogeneity under high-pressure conditions. The substantial increase in the Debye temperature further suggests that high pressure fortifies the lattice dynamic rigidity of the material. This current research systematically elucidated the stability of Al3Ni under high-pressure conditions and the law of the transformation of it mechanical behavior, providing a theoretical foundation for its application under extreme circumstances.
- Open Access
First Principle Analysis on Elastic and Mechanical Behavior of High-Pressure Hexagonal MgZn2 Phase
There is a paucity of previous related studies exploring hexagonal MgZn2 in high-pressure environments. This study systematically analyzes the mechanical behavior of MgZn2 hexagonal alloys under high-pressure conditions using first principle calculations, bridging the gap in research in this area in the field. The results reveal that, with increasing pressure, the crystallite spacing () and ratio of volumes () decrease significantly, indicating the structural condensation of the material under high pressure. Elastic constant analysis showed a notable enhancement in all constants, except for . Among them, increased from 87.399 GPa to 311.45 GPa, and increased from 135.279 GPa to 341.739 GPa, showing a faster growth rate, suggesting improved tensile strength in the material along the tensile direction. Mechanical stability assessments confirmed that the alloy remains stable over the 0 to 30 GPa pressure range. Further material characterization indicated that Poisson’s ratio remained above 0.26 at pressures from 0 to 30 GPa, suggesting excellent ductility and agreeing with the ratio of the shear modulus to the bulk modulus. As the pressure increases, both the hardness and sound velocity of MgZn2 increase, while the degree of anisotropy decreases. The present work gives important insights on the mechanical behavior of MgZn2 under high pressure, contributing to its application and property optimization.Open AccessFirst Principle Analysis on Elastic and Mechanical Behavior of High-Pressure Hexagonal MgZn2 Phase
There is a paucity of previous related studies exploring hexagonal MgZn2 in high-pressure environments. This study systematically analyzes the mechanical behavior of MgZn2 hexagonal alloys under high-pressure conditions using first principle calculations, bridging the gap in research in this area in the field. The results reveal that, with increasing pressure, the crystallite spacing () and ratio of volumes () decrease significantly, indicating the structural condensation of the material under high pressure. Elastic constant analysis showed a notable enhancement in all constants, except for . Among them, increased from 87.399 GPa to 311.45 GPa, and increased from 135.279 GPa to 341.739 GPa, showing a faster growth rate, suggesting improved tensile strength in the material along the tensile direction. Mechanical stability assessments confirmed that the alloy remains stable over the 0 to 30 GPa pressure range. Further material characterization indicated that Poisson’s ratio remained above 0.26 at pressures from 0 to 30 GPa, suggesting excellent ductility and agreeing with the ratio of the shear modulus to the bulk modulus. As the pressure increases, both the hardness and sound velocity of MgZn2 increase, while the degree of anisotropy decreases. The present work gives important insights on the mechanical behavior of MgZn2 under high pressure, contributing to its application and property optimization. - Open Access
A First-Principles Study of the Structural, Elastic, and Mechanical Characteristics of Mg2Ni Subjected to Pressure Conditions
This study employs first-principles calculations to examine structural, elastic, and mechanistic relationships of Mg2Ni alloys under varying conditions of pressure. The investigation encompasses Young’s modulus, bulk modulus, shear modulus, Poisson’s ratio, and anisotropy index, as well as sound velocity, Debye temperature, and related properties. Our findings indicate that the lattice parameters of Mg2Ni in its ground state are in agreement with values obtained experimentally and from the literature, confirming the reliability of the calculated results. Furthermore, a gradual decrease in the values of the lattice parameters and is observed with increasing pressure. Specifically, the values for and decrease at a hydrostatic pressure of 5 GPa, while and increase when the external hydrostatic pressure exceeds 5 GPa. All other elastic constants exhibit a consistent increasing trend with increasing pressure between 0 and 30 GPa, with and increasing at a faster rate than and . In the 0–30 GPa pressure range, Mg2Ni satisfies the mechanical stability criterion, indicating its stable existence under these conditions. Additionally, the Poisson’s ratio of Mg2Ni consistently exceeds 0.26 over a range of pressures from 0 to 30 GPa, signifying ductility and demonstrating consistency with the value of . The hardness of Mg2Ni increases within the pressure range of 0–5 GPa, but decreases above 5 GPa. Notably, the shear anisotropy of Mg2Ni exhibits greater significance than the compressive anisotropy, with its anisotropy intensifying under higher pressures. Both the sound anisotropy and the Debye temperature of Mg2Ni demonstrate an increasing trend with rising pressure.Open AccessA First-Principles Study of the Structural, Elastic, and Mechanical Characteristics of Mg2Ni Subjected to Pressure Conditions
This study employs first-principles calculations to examine structural, elastic, and mechanistic relationships of Mg2Ni alloys under varying conditions of pressure. The investigation encompasses Young’s modulus, bulk modulus, shear modulus, Poisson’s ratio, and anisotropy index, as well as sound velocity, Debye temperature, and related properties. Our findings indicate that the lattice parameters of Mg2Ni in its ground state are in agreement with values obtained experimentally and from the literature, confirming the reliability of the calculated results. Furthermore, a gradual decrease in the values of the lattice parameters and is observed with increasing pressure. Specifically, the values for and decrease at a hydrostatic pressure of 5 GPa, while and increase when the external hydrostatic pressure exceeds 5 GPa. All other elastic constants exhibit a consistent increasing trend with increasing pressure between 0 and 30 GPa, with and increasing at a faster rate than and . In the 0–30 GPa pressure range, Mg2Ni satisfies the mechanical stability criterion, indicating its stable existence under these conditions. Additionally, the Poisson’s ratio of Mg2Ni consistently exceeds 0.26 over a range of pressures from 0 to 30 GPa, signifying ductility and demonstrating consistency with the value of . The hardness of Mg2Ni increases within the pressure range of 0–5 GPa, but decreases above 5 GPa. Notably, the shear anisotropy of Mg2Ni exhibits greater significance than the compressive anisotropy, with its anisotropy intensifying under higher pressures. Both the sound anisotropy and the Debye temperature of Mg2Ni demonstrate an increasing trend with rising pressure. - Open Access
Exploring the CO2 Electrocatalysis Potential of 2D Metal–Organic Transition Metal–Hexahydroxytriquinoline Frameworks: A DFT Investigation
Metal–organic frameworks have demonstrated great capacity in catalytic CO2 reduction due to their versatile pore structures, diverse active sites, and functionalization capabilities. In this study, a novel electrocatalytic framework for CO2 reduction was designed and implemented using 2D coordination network-type transition metal–hexahydroxytricyclic quinazoline (TM–HHTQ) materials. Density functional theory calculations were carried out to examine the binding energies between the HHTQ substrate and 10 single TM atoms, ranging from Sc to Zn, which revealed a stable distribution of metal atoms on the HHTQ substrate. The majority of the catalysts exhibited high selectivity for CO2 reduction, except for the Mn–HHTQ catalysts, which only exhibited selectivity at pH values above 4.183. Specifically, Ti and Cr primarily produced HCOOH, with corresponding 0.606 V and 0.236 V overpotentials. Vanadium produced CH4 as the main product with an overpotential of 0.675 V, while Fe formed HCHO with an overpotential of 0.342 V. Therefore, V, Cr, Fe, and Ti exhibit promising potential as electrocatalysts for carbon dioxide reduction due to their favorable product selectivity and low overpotential. Cu mainly produces CH3OH as the primary product, with an overpotential of 0.96 V. Zn primarily produces CO with a relatively high overpotential of 1.046 V. In contrast, catalysts such as Sc, Mn, Ni, and Co, among others, produce multiple products simultaneously at the same rate-limiting step and potential threshold.
Open AccessExploring the CO2 Electrocatalysis Potential of 2D Metal–Organic Transition Metal–Hexahydroxytriquinoline Frameworks: A DFT Investigation
Metal–organic frameworks have demonstrated great capacity in catalytic CO2 reduction due to their versatile pore structures, diverse active sites, and functionalization capabilities. In this study, a novel electrocatalytic framework for CO2 reduction was designed and implemented using 2D coordination network-type transition metal–hexahydroxytricyclic quinazoline (TM–HHTQ) materials. Density functional theory calculations were carried out to examine the binding energies between the HHTQ substrate and 10 single TM atoms, ranging from Sc to Zn, which revealed a stable distribution of metal atoms on the HHTQ substrate. The majority of the catalysts exhibited high selectivity for CO2 reduction, except for the Mn–HHTQ catalysts, which only exhibited selectivity at pH values above 4.183. Specifically, Ti and Cr primarily produced HCOOH, with corresponding 0.606 V and 0.236 V overpotentials. Vanadium produced CH4 as the main product with an overpotential of 0.675 V, while Fe formed HCHO with an overpotential of 0.342 V. Therefore, V, Cr, Fe, and Ti exhibit promising potential as electrocatalysts for carbon dioxide reduction due to their favorable product selectivity and low overpotential. Cu mainly produces CH3OH as the primary product, with an overpotential of 0.96 V. Zn primarily produces CO with a relatively high overpotential of 1.046 V. In contrast, catalysts such as Sc, Mn, Ni, and Co, among others, produce multiple products simultaneously at the same rate-limiting step and potential threshold.
- Open Access
- 17 November 2022
- Published by MDPI AG in Nanomaterials
- Vol. 12 (22) , 4049
Two-Dimensional (2D) TM-Tetrahydroxyquinone Metal–Organic Framework for Selective CO2 Electrocatalysis: A DFT Investigation
The resource utilization of CO is one of the essential avenues to realize the goal of “double carbon”. The metal–organic framework (MOF) has shown promising applications in CO catalytic reduction reactions due to its sufficient pore structure, abundant active sites and functionalizability. In this paper, we investigated the electrocatalytic carbon dioxide reduction reactions of single-atom catalysts created by MOF two-dimensional coordination network materials constructed from transition metal-tetrahydroxybenzoquinone using density function theory calculations. The results indicate that for 10 transition metals, TM-THQ single levels ranging from Sc to Zn, the metal atom binding energy to the THQ is large enough to allow the metal atoms to be stably dispersed in the THQ monolayer. The Ni-THQ catalyst does not compete with the HER reaction in an electrocatalytic CO reduction. The primary product of reduction for Sc-THQ is HCOOH, but the major product of Co-THQ is HCHO. The main product of Cu-THQ is CO, while the main product of six catalysts, Ti, V, Cr, Mn, Fe, and Zn, is CH. The limit potential and overpotential of Ti-THQ are the highest, 1.043 V and 1.212 V, respectively. The overpotentials of the other monolayer catalysts ranged from 0.172 to 0.952 V, and they were all relatively low. Therefore, we forecast that the TM-HQ monolayer will show powerful activity in electrocatalytic carbon dioxide reduction, making it a prospective electrocatalyst for carbon dioxide reduction.- 17 November 2022
- Published by MDPI AG in Nanomaterials
- Vol. 12 (22) , 4049
Open AccessTwo-Dimensional (2D) TM-Tetrahydroxyquinone Metal–Organic Framework for Selective CO2 Electrocatalysis: A DFT Investigation
The resource utilization of CO is one of the essential avenues to realize the goal of “double carbon”. The metal–organic framework (MOF) has shown promising applications in CO catalytic reduction reactions due to its sufficient pore structure, abundant active sites and functionalizability. In this paper, we investigated the electrocatalytic carbon dioxide reduction reactions of single-atom catalysts created by MOF two-dimensional coordination network materials constructed from transition metal-tetrahydroxybenzoquinone using density function theory calculations. The results indicate that for 10 transition metals, TM-THQ single levels ranging from Sc to Zn, the metal atom binding energy to the THQ is large enough to allow the metal atoms to be stably dispersed in the THQ monolayer. The Ni-THQ catalyst does not compete with the HER reaction in an electrocatalytic CO reduction. The primary product of reduction for Sc-THQ is HCOOH, but the major product of Co-THQ is HCHO. The main product of Cu-THQ is CO, while the main product of six catalysts, Ti, V, Cr, Mn, Fe, and Zn, is CH. The limit potential and overpotential of Ti-THQ are the highest, 1.043 V and 1.212 V, respectively. The overpotentials of the other monolayer catalysts ranged from 0.172 to 0.952 V, and they were all relatively low. Therefore, we forecast that the TM-HQ monolayer will show powerful activity in electrocatalytic carbon dioxide reduction, making it a prospective electrocatalyst for carbon dioxide reduction. - Open Access
Theoretical Study on the Structural, Elastic, Electronic and Thermodynamic Properties of Long-Period Superstructures h- and r-Al2Ti under High Pressure
The formations of long-period superstructures strongly influence the properties of Al-rich L1-TiAl intermetallic alloys. To soundly understand the role of the superstructures in the alloys, fundamentals about them have to be known. In the present work, the structural, elastic, electronic and thermodynamic properties of h- and r-AlTi long-period superstructures under pressure up to 30 GPa were systematically investigated using first-principles calculations based on density functional theory. The pressure dependence of structural parameters, single-crystal elastic constants, polycrystalline elastic modulus, Cauchy pressures and elastic anisotropy were successfully calculated and discussed. The total and partial densities of states at different pressures were also successfully calculated and discussed. Furthermore, combining with quasi-harmonic approximation, the effects of the pressure on the temperature dependent volume, isothermal bulk modulus, thermal expansion coefficient, heat capacity and Gibbs free energy difference were successfully obtained and discussed. Our results were consistent with the available experimental and theoretical values.Open AccessTheoretical Study on the Structural, Elastic, Electronic and Thermodynamic Properties of Long-Period Superstructures h- and r-Al2Ti under High Pressure
The formations of long-period superstructures strongly influence the properties of Al-rich L1-TiAl intermetallic alloys. To soundly understand the role of the superstructures in the alloys, fundamentals about them have to be known. In the present work, the structural, elastic, electronic and thermodynamic properties of h- and r-AlTi long-period superstructures under pressure up to 30 GPa were systematically investigated using first-principles calculations based on density functional theory. The pressure dependence of structural parameters, single-crystal elastic constants, polycrystalline elastic modulus, Cauchy pressures and elastic anisotropy were successfully calculated and discussed. The total and partial densities of states at different pressures were also successfully calculated and discussed. Furthermore, combining with quasi-harmonic approximation, the effects of the pressure on the temperature dependent volume, isothermal bulk modulus, thermal expansion coefficient, heat capacity and Gibbs free energy difference were successfully obtained and discussed. Our results were consistent with the available experimental and theoretical values.