Investigating the elastic, mechanical, and thermal properties of polycrystalline Mo2C under high pressure and high temperature

Liang, Hao; He, Ruiqi; Liu, Lei; Zhang, Wei; Fang, Leiming

doi:10.1016/j.ceramint.2022.10.195

Cited by 3 publications

(1 citation statement)

References 56 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…First-principles calculations based on density-functional theory hav obtain information at the atomic and electronic microscopic level, wh unique advantage in studying the crystal structure, mechanical properties properties of IMCs [11][12][13]. Therefore, first-principles calculations have b ingly popular among researchers in the study of IMCs [14][15][16]. In this pap IMCs (CeAl4Ni, Ce4Al23Ni6, CeAl5Ni2, CeAl3Ni2, CeAlNi4, CeAl2Ni, and been investigated using first-principles calculations in the Al-Ni-Ce system tributions in the Al-Ni-Ce system are presented in Figure 1 [17,18].…”

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Elastic Properties and Electronic Properties of Al-Ni-Ce Ternary Intermetallic Compounds

Ling,

Hu,

Wang

et al. 2023

Metals

View full text Add to dashboard Cite

The materials of the Al-Ni-Ce ternary system have promising application potential in additive manufacturing, and the systematic study of Al-Ni-Ce IMCs is an important part of the design and performance development of Al-Ni-Ce alloys. In this paper, the mechanical properties and electronic properties of seven major Al-Ni-Ce IMCs are studied using first-principles calculations, and the differences in their mechanical properties are discussed. The enthalpy of formation and cohesion energy of the Al-Ni-Ce IMCs showed that Ce4Al23Ni6 had the highest enthalpy of formation and cohesion energy, which were −49.57 kJ/mol and −4.47 kJ/mol, respectively. This demonstrated that all Al-Ni-Ce IMCs had excellent thermodynamic stability. The elastic modulus calculation of the Al-Ni-Ce IMCs showed that the Young’s modulus of CeAl3Ni2 was the largest at 178.15 GPa, the bulk modulus of CeAlNi4 was the largest at 125.78 GPa, and the shear modulus of CeAlNi2 was the largest at 62.53 GPa. This proved that among the Al-Ni-Ce IMCs, CeAl3Ni2 had the greatest stiffness, CeAlNi4 had the strongest resistance to uniform deformation, and CeAl3Ni2 had the strongest resistance to plastic deformation. The electronic density of states of Al-Ni-Ce IMCs was analyzed, and the results showed that the main bonding types of Al-Ni-Ce IMCs were metallic and covalent bonds. This work can provide a theoretical basis for the material design and development of the Al-Ni-Ce ternary system.

show abstract

Section: Introductionmentioning

confidence: 99%

First-Principles Study of Elastic Properties and Electronic Properties of Al-Ni-Ce Ternary Intermetallic Compounds

Ling,

Hu,

Wang

et al. 2023

Metals

View full text Add to dashboard Cite

show abstract

Supercapacitive behavior and energy storage properties of molybdenum carbide ceramics synthesized via ball milling technique

Naseem,

Ali,

Chen

et al. 2024

Ceramics International

View full text Add to dashboard Cite

Atomistic model of the anisotropic response of ortho-Mo2C to indentation

et al. 2023

View full text Add to dashboard Cite

Molybdenum carbide has various applications for which studying the material using classical molecular dynamics simulations would be valuable. Here, we develop an empirical potential within the Tersoff formalism using particle swarm optimization for the orthorhombic phase of Mo2C. The developed potential is shown to predict lattice constants, elastic properties, and equation of state results that are consistent with current and previously reported results from experiments and first principles calculations. We demonstrate the potential with simulations of indentation using multiple indenter sizes that load and unload in three different directions relative to the crystallographic lattice of orthorhombic Mo2C. Direction-dependent force-displacement trends are analyzed and explained in terms of the spatial distributions of stress and strain within the material during indentation. This study reveals the anisotropic elasticity of orthorhombic Mo2C and, more generally, provides researchers with a new empirical potential that can be used to explore the properties and behavior of the material going forward.

show abstract

Investigating the elastic, mechanical, and thermal properties of polycrystalline Mo2C under high pressure and high temperature

Cited by 3 publications

References 56 publications

First-Principles Study of Elastic Properties and Electronic Properties of Al-Ni-Ce Ternary Intermetallic Compounds

First-Principles Study of Elastic Properties and Electronic Properties of Al-Ni-Ce Ternary Intermetallic Compounds

Supercapacitive behavior and energy storage properties of molybdenum carbide ceramics synthesized via ball milling technique

Atomistic model of the anisotropic response of ortho-Mo2C to indentation

Contact Info

Product

Resources

About