Enthalpies of formation of TM–X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data

Colinet, C.; Tedenac, Jean‐Claude

doi:10.1016/j.calphad.2016.05.001

Cited by 12 publications

(2 citation statements)

References 120 publications

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“…The accurate calculation of elasticity is important in determining the mechanical stability and elastic properties of any system. The cubic crystal's Born-Huan mechanical stability criteria [19] are given in equations ( 2) and (3):…”

Section: Structural Heats Of Formation and Elastic Constant For Ti8ni...mentioning

confidence: 99%

Study of shape memory properties of Ti₍₅₀₎Ni_(50-x) M_x (M= Nb, Mo and Fe) alloys for biomedical applications using first principle approach

Mathews,

Sithole,

Modiba

et al. 2023

MATEC Web Conf.

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The discovery of TiNi binary alloys has revolutionised the scientific and industrial communities more so in biomedical applications due to their excellent shape memory properties and biocompatibility. When TiNi is exposed to an external stimulus such as stress or temperature change, the material is able to recover its original structure after significant or quasi-plastic deformation. The aim of this study was to investigate the shape memory properties of TiNi(50-x)-Mx (M = Nb, Fe, Mo) alloys. In this study, CASTEP was used to perform first-principles calculations and to predict shape memory behaviour and biomechanical properties of these alloys. The results showed a decrease in the formation energy of Ti8Ni7Fe1. The poisons ratio was increasing significantly to the value of 0.39 corresponding to the G/B results. Initial fermi levels increased with the addition of a ternary alloy. Ti8Ni7Fe1 proved to be the best candidate for replacing TiNi alloys.

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Section: Structural Heats Of Formation and Elastic Constant For Ti8ni...mentioning

confidence: 99%

Study of shape memory properties of Ti₍₅₀₎Ni_(50-x) M_x (M= Nb, Mo and Fe) alloys for biomedical applications using first principle approach

Mathews,

Sithole,

Modiba

et al. 2023

MATEC Web Conf.

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“…68) Ab initio calculation based on density functional theory can calculate the exact formation enthalpy of the system, but this method requires considerable calculation time and a detailed understanding of the microstructure. 9) Miedema proposed a semiempirical model based on Wigner-Seitz cell theory for calculating the formation enthalpy of binary alloys. 10) In recent years, thermodynamic methods based on the Miedema theory have been widely used to calculate the formation enthalpy of system.…”

Section: Introductionmentioning

confidence: 99%

Prediction of Glass Forming Ranges in Ti–Ni–Zr, Ti–Cu–Zr and Ti–Cu–Hf Systems Based on Miedema and Atomic Parameter Models

et al. 2020

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Prediction of the glass forming range is of great significance for the preparation of metallic glasses. A new theoretical model that comprises the bond parameter function and formation enthalpy is proposed. The glass forming ranges of TiNiZr, TiCuZr, and TiCuHf systems were predicted by this model. The predicted results are in good agreement with experimental data. The prediction range of this model was compared with that of the subregular model, and was found to be more accurate and provide a better theoretical reference for experimental preparation.

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Thermodynamic Assessment of the Mo–Si System

Czerny,

Ma,

Hausner

et al. 2024

Adv Eng Mater

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The binary system Mo‐Si is reassessed based on previously reported findings that the phase shows a deficiency in Si, and to take into account experimental data on the heat capacities of the Mo silicides. The last aspect in particular has been neglected in previous assessments of the system. Experimental studies are carried out which confirm that the phase is deficient in Si in every alloy analysed, with an average Si content of 23 at.%. The thermodynamic description of this phase is adjusted accordingly and the parameters of the system are optimized. Two alternative possible descriptions are presented for the phase . It is shown that the calculated binary phase diagram agrees well with experimental data, like liquidus and solidus temperatures as well as homogeneity ranges of the phases, where applicable, for both datasets. Likewise, thermophysical data like enthalpies of formation of the silicides are adequately described.This article is protected by copyright. All rights reserved.

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Enthalpies of formation of TM–X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data

Cited by 12 publications

References 120 publications

Study of shape memory properties of Ti₍₅₀₎Ni_(50-x) M_x (M= Nb, Mo and Fe) alloys for biomedical applications using first principle approach

Study of shape memory properties of Ti₍₅₀₎Ni_(50-x) M_x (M= Nb, Mo and Fe) alloys for biomedical applications using first principle approach

Prediction of Glass Forming Ranges in Ti–Ni–Zr, Ti–Cu–Zr and Ti–Cu–Hf Systems Based on Miedema and Atomic Parameter Models

Thermodynamic Assessment of the Mo–Si System

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Enthalpies of formation of TM–X compounds (X=Al, Ga, Si, Ge, Sn). Comparison of ab-initio values and experimental data

Cited by 12 publications

References 120 publications

Study of shape memory properties of Ti(50)Ni(50-x) Mx (M= Nb, Mo and Fe) alloys for biomedical applications using first principle approach

Study of shape memory properties of Ti(50)Ni(50-x) Mx (M= Nb, Mo and Fe) alloys for biomedical applications using first principle approach

Prediction of Glass Forming Ranges in Ti–Ni–Zr, Ti–Cu–Zr and Ti–Cu–Hf Systems Based on Miedema and Atomic Parameter Models

Thermodynamic Assessment of the Mo–Si System

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Product

Resources

About

Study of shape memory properties of Ti₍₅₀₎Ni_(50-x) M_x (M= Nb, Mo and Fe) alloys for biomedical applications using first principle approach

Study of shape memory properties of Ti₍₅₀₎Ni_(50-x) M_x (M= Nb, Mo and Fe) alloys for biomedical applications using first principle approach