Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

Moğulkoç, Y.; Çiftçi, Y.Ö.; Sürücü, Gökhan

doi:10.1139/cjp-2016-0726

Cited by 6 publications

(3 citation statements)

References 31 publications

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“…Since the alloys we have studied have been predicted computationally, it is essential to establish their dynamical stability [27,28]. The dynamical stability of the alloys can be studied by computing phonon dispersions within the supercell approach for the ferromagnetic ground state.…”

Section: Lattice Dynamics and Dynamical Stabilitymentioning

confidence: 99%

Ab-Initio study of substitution at alkaline earth site on quaternary Heusler alloys LiXNiSb

Kumar,

Raman

et al. 2024

Mater. Res. Express

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In this study, we have studied the quaternary Heusler alloys with the formula LiXNiSb (X = Be, Mg, Ca, Sr, Ba) to investigate the effect of alkaline earth elements at the X site. We explored the structural, lattice dynamics, electronic, and magnetic properties by employing the density functional theory framework in FPLAPW formalism. All the studied alloys are nonmagnetic with no magnetic moment on the Ni atom. LiBeNiSb and LiBaNiSb are dynamically unstable and exhibit imaginary phonon frequencies. The lattice constant of the studied alloys systematically increases with the size of the alkaline earth element, whereas the bulk modulus decreases. Among the stable alloys, LiMgNiSb is metallic, whereas LiCaNiSb and LiSrNiSb are semiconducting with band gap values of 0.43 and 0.34 eV, respectively. The lattice specific heat and optical properties of the semiconducting alloys have also been computed. Our results demonstrate that the studied LiXNiSb alloys can be good candidates for photovoltaic applications.

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Section: Lattice Dynamics and Dynamical Stabilitymentioning

confidence: 99%

Ab-Initio study of substitution at alkaline earth site on quaternary Heusler alloys LiXNiSb

Kumar,

Raman

et al. 2024

Mater. Res. Express

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“…Computational modeling is a viable approach to investigate the physiochemical evolution of materials from an atomistic perspective. Limited studies conducted ab initio molecular dynamics (AIMD) simulations to survey the superionic conduction, 16 phase diagram, 17 and phase transition 18 of Al− Li intermetallic compounds. Its thermal properties have received little attention in the field of quantum mechanics.…”

Section: Introductionmentioning

confidence: 99%

Ab Initio Driven Exploration on the Thermal Properties of Al–Li Alloy

Chang,

Wu,

Chu

et al. 2024

ACS Appl. Mater. Interfaces

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Al−Li alloys are feasible and promising additives in advanced energy and propellant systems due to the significantly enhanced heat release and increased specific impulse. The thermal properties of Al−Li alloys directly determine the manufacturing, storage safety, and ignition delay of propellants. In this study, a neural network potential (NNP) is developed to investigate the thermal behaviors of Al−Li alloys from an atomistic perspective. The novel NNP demonstrates an excellent predictive ability for energy, atomic force, mechanical behaviors, phonon vibrations, and dynamic evolutions. A series of NNP-based molecular dynamics simulations are performed to investigate the effect of Li doping on the thermal properties of Al−Li alloys. All calculated results for Al−Li alloys are consistent with experimental values for Al, ensuring their validity in predicting Al−Li interactions. The simulation results suggest that a minor increment in the Li content results in a slight change in the melting point, thermal expansion, and radical distribution functions. These three properties are associated with the lattice characteristics; nonetheless, it causes a substantial reduction in thermal conductivity, which is related to the physical properties of the elements. The lower thermal conductivity allows heat accumulation on the particle surface, thereby speeding up the surface premelt and ignition. This provides an alternative atomic explanation for the improved combustion performance of Al−Li alloys. These findings integrate insights from the field of alloy material science into crucial combustion applications, serving as an atomistic guide for developing manufacturing techniques.

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“…Meanwhile, the antisite defects have a great influence on the mechanical properties of the alloy, such as shape, strength, and creep resistance. In fact, it turns out that mechanical properties of intermetallic compounds are important and has widely studied in the literature [29,30]. There are also studies on Nb 3 Al and relevant intermetallic compounds under pressure [31,32].…”

Section: Introductionmentioning

confidence: 99%

The effect of antisite defects on the mechanical and dynamic stability of Nb₃Al

Han

Cao

Pan

et al. 2023

J. Phys.: Condens. Matter

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The A15-type conventional superconductor Nb3Al alloys has been considered as an ideal candidate for next generation high ﬁeld magnets due to its higher superconducting properties and less sensitivity to stain than that of industrialized Nb3Sn superconductor. First-principles methods are employed to study the potential point defects, vacancy and antisite defects in deviating stoichiometric Nb3Al alloys and their eﬀect on structure and mechanical properties. Our results show that antisite defects are easier to be produced than vacancy defects, and NbAlantisite defects can keep the tetragonal structure of Nb3Al. Furthermore, the inﬂuence of antisite defects on dynamic stability of Nb3Al is investigated together with NbAldefects. With the increase of Nb antisite defect content and the formation of orderly arrangement, We found the phonon spectrum yields no more soft phonon modes, which is in contradiction with the dynamical instability of stoichiometric Nb3Al with no defects. Our calculations indicate Nb antisite defects play a crutial role on the dynamic stability of Nb3Al compounds.

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Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

Cited by 6 publications

References 31 publications

Ab-Initio study of substitution at alkaline earth site on quaternary Heusler alloys LiXNiSb

Ab-Initio study of substitution at alkaline earth site on quaternary Heusler alloys LiXNiSb

Ab Initio Driven Exploration on the Thermal Properties of Al–Li Alloy

The effect of antisite defects on the mechanical and dynamic stability of Nb₃Al

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Structural phase transition, electronic, elastic, and vibrational properties of LiAl intermetallic compound: insights from first-principles calculations

Cited by 6 publications

References 31 publications

Ab-Initio study of substitution at alkaline earth site on quaternary Heusler alloys LiXNiSb

Ab-Initio study of substitution at alkaline earth site on quaternary Heusler alloys LiXNiSb

Ab Initio Driven Exploration on the Thermal Properties of Al–Li Alloy

The effect of antisite defects on the mechanical and dynamic stability of Nb3Al

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The effect of antisite defects on the mechanical and dynamic stability of Nb₃Al