2005
DOI: 10.1007/s10765-005-5583-5
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A Molecular Dynamics Study for the Thermophysical Properties of Liquid Ti–Al Alloys

Abstract: Molecular dynamics simulations (MDS) employing an embedded-atom-method (EAM) are applied to calculate the density and specific heat of liquid TiAl alloys at temperatures above and below the melting temperature in a wide composition range. Both the temperature and composition dependences of these two properties are investigated. The excess volume of Ti-Al alloys is calculated from the predicted density, and shows a negative value. The specific heat of liquid Ti-Al alloys increases linearly with a decrease of te… Show more

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Cited by 13 publications
(7 citation statements)
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“…In addition, the authors of Ref. [22] predicted a negative excess volume for the system Al -Ti by molecular dynamics simulations.…”
Section: Discussionmentioning
confidence: 99%
“…In addition, the authors of Ref. [22] predicted a negative excess volume for the system Al -Ti by molecular dynamics simulations.…”
Section: Discussionmentioning
confidence: 99%
“…where ( ) is the specific heat of products as a function of temperature and ∆ 298° is heat of formation. In addition, the thermodynamic data (Lee 1999, Inoue et al 2004, Han et al 2005, Dunand 1995, Jokisaari et al 1995 in Table 1 was used in the calculations. According to Merzhanov's suggestion (Merzhanov 1975), the reaction cannot become self-sustaining unless Tad>1800°, meaning is weakly exothermic, and a pre-heat is required for the reaction.…”
Section: Resultsmentioning
confidence: 99%
“…For many liquid alloys, the specific heat does not change monotonically with the composition. For example, the specific heat of Ti-Al alloys increases first to a maximum at the moderate composition 50% Al and then decreases with the increase of Al composition [ 39 ], as shown in Figure 9 . Therefore, for binary systems, the Neumann-Kopp law, that intends to fit the thermophysical properties of the mixture using a linear combination of the values of various pure components, shows less effective.…”
Section: Simulated Results and Comparison With Experimentsmentioning
confidence: 99%
“…This deviation may be related to the existence of local ordering clusters in the undercooled region. Moreover, the alloys, such as Ni-Si [ 42 ] and Ti-Al [ 39 ], also show non-linear temperature dependences in some composition ranges. Instead, the quadratic polynomial as…”
Section: Simulated Results and Comparison With Experimentsmentioning
confidence: 99%
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