Generic relation between the electron work function and Young's modulus of metals

Hua, Guomin; Li, Dongyang

doi:10.1063/1.3614475

Cited by 100 publications

(62 citation statements)

References 14 publications

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“…It has been demonstrated that the mechanical behaviors (including bulk modulus, Young's modulus, hardness, and yield stress) of metals can be characterized by their electron distributions. 34,54,59,[62][63][64] As shown in, our predicted EWF of Mg agrees well with previous experimental 52 and theoretical data. 65 By selecting different reference states, the variations of EWF (Du 1 and Du 2 ) are defined as:…”

Section: Resultssupporting

confidence: 93%

Solid-Solution Hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study

Wang

Shang

Wang

et al. 2015

JOM

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The current work aims to reveal the effects of solute atoms (TM = Ag, Zn, and Zr) on the age hardening of Mg-Gd-based alloys via the density functional theory and electron work function (EWF) approaches. The 10H LPSO phases of Mg-Gd-TM alloys are selected as the model case due to the improved strength and ductility such long periodic stacking ordered precipitates (LPSOs) offer. The CALPHAD-modeling method is applied to predict the EWF in the ternary Mg-Gd-TM alloys. The obtained EWFs of these Mg alloys are shown to match well with previous experimental and theoretical results. Moreover, the variation of EWF in the ternary Mg-Gd-TM alloys is attributed to the structure contribution [i.e., the formation of face-centered cubic (fcc)-type fault layers] and the chemical effect of solute atoms (i.e., electron redistributions). With the knowledge of bonding charge density between the solute and solvent atoms, the present work provides insight into the correlations between the EWF and hardness of Mg-Gd-TM alloys.

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Section: Resultssupporting

confidence: 93%

Solid-Solution Hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study

Wang

Shang

Wang

et al. 2015

JOM

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“…5(a) -schematic illustration). In this case, the material having a higher EWF should have a larger adhesive force, since the atomic bond energy is proportional to ϕ 6 [17][18][19] and a larger atomic bond energy results in a higher surface energy (for surfaces having the same broken-bond density) [1,15,20]. The EWFs of both stainless steel samples are higher than that of Ti1, thus their larger frictional coefficients are expected.…”

Section: Resultsmentioning

confidence: 94%

The relationship between the electron work function and friction behavior of passive alloys under different conditions

Liu

2015

Applied Surface Science

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“…where b ¼ 0:02233 GPa eV 6 is the average value for various crystal structures [9]. This relationship is illustrated in Figure 1 Thus, if the dependence of work function on temperature is established, the effect of temperature on the Young's modulus can be predicted.…”

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confidence: 98%

Variation in electron work function with temperature and its effect on the Young’s modulus of metals

Rahemi

2015

Scripta Materialia

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Properties of metals are fundamentally determined by their electron behavior, which is largely reflected by the electron work function (u). Recent studies have demonstrated that many properties of metallic materials are directly related to u, which may provide a simple but fundamental parameter for material design. Since material properties are affected by temperature, in this article a simple model is proposed to correlate the work function with temperature, expressed as uðT Þ ¼ u 0 À c ðkBT Þ 2 u 0 , where c varies with the crystal structure. This u À T relationship helps determine and explain the dependence of metal properties on temperature on a feasible electronic base. As a sample application, the established relationship is applied to determine the dependence of the Young's modulus of metals on temperature. The proposed relationship is consistent with experimental observations. Material properties are fundamentally correlated to the electron behavior, which is largely reflected by the electron work function [1][2][3][4][5][6][7][8]. This correlation with work function includes a number of factors, including the Young's modulus, thermal expansion and heat capacity [9][10][11]. Recent studies [10][11][12] have shown that it may be more feasible to use the work function in material design compared to relevant quantum theories, since the latter are rather difficult to apply in material design, especially for structural materials.Many properties of materials are strongly affected by temperature. This is probably related to the influence of temperature on the behavior of electrons. The main objective of this work is to establish a relationship between the work function and temperature, so that the dependence of the material properties on temperature can be predicted via the effect of temperature on the work function, which also helps our fundamental understanding of such dependence. With the established u À T relationship, we have predicted the dependence of the Young's modulus on temperature as a sample application.Regarding the effect of temperature on Young's modulus, a model to describe the variation in elastic modulus with temperature was first proposed by Born and Huang in 1954 [13], in which the temperature dependence of elastic modulus results from non-harmonic changes in lattice potential energy, originally caused by lattice vibrations [13,14]. They demonstrated that the Young's modulus varied with T 4 . Although consistent with the third law of thermodynamics, experimental results show that this dependence is quite limited, as it is only valid when the temperature approaches absolute zero, which is ultimately negligible when considering the larger ranges of temperature (e.g. 100-1000 K) that are more meaningful to engineering applications of metallic materials at various temperatures. Wachtman et al. [15] have shown, through experimental data fitting, that the Young's modulus may be described aswhere E 0 ; B and T 0 are empirical constants. However, such an empirical equation does not provide a clear ...

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Generic relation between the electron work function and Young's modulus of metals

Cited by 100 publications

References 14 publications

Solid-Solution Hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study

Solid-Solution Hardening in Mg-Gd-TM (TM = Ag, Zn, and Zr) Alloys: An Integrated Density Functional Theory and Electron Work Function Study

The relationship between the electron work function and friction behavior of passive alloys under different conditions

Variation in electron work function with temperature and its effect on the Young’s modulus of metals

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