Comprehensive Search for New Phases and Compounds in Binary Alloy Systems Based on Platinum-Group Metals, Using a Computational First-Principles Approach

There have been no theoretical calculations of the mixing enthalpies for group B metal alloy systems using the famous Miedema theory or from first principles. Therefore such systematic calculations for the 11 group IIB?IVB and IIB?VB binary alloy systems are performed for the first time using a subregular model. The results show that the agreement between the calculations and experimental data is pretty good and could be accepted from the theoretical or experimental points of view. It can be concluded from the results that the subregular model can be used for calculating the mixing enthalpies of the group B alloy systems, at least for the IIB?IVB and IIB?VB alloy systems.

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First-principles investigation of the site preference and alloying effect of Mo, Ta and platinum group metals in γ′-Co3(Al,W)

Scripta Materialia ◽

10.1016/j.scriptamat.2008.12.040 ◽

2009 ◽

Vol 60 (8) ◽

pp. 659-662 ◽

Cited By ~ 57

Author(s):

Min Chen ◽

Chong-Yu Wang

Keyword(s):

First Principles ◽

Platinum Group Metals ◽

Site Preference ◽

Alloying Effect ◽

Platinum Group

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First-Principles Investigations on the Elastic Properties of Platinum Group Metals (Pt, Pd, and Ru)

Materials Science Forum ◽

10.4028/www.scientific.net/msf.944.761 ◽

2019 ◽

Vol 944 ◽

pp. 761-769 ◽

Cited By ~ 3

Author(s):

Ying Jie Sun ◽

Kai Xiong ◽

Shun Meng Zhang ◽

Yong Mao

Keyword(s):

Mechanical Properties ◽

First Principles ◽

Density Functional ◽

Elastic Anisotropy ◽

Platinum Group Metals ◽

First Principles Calculations ◽

New Materials ◽

Functional Theory ◽

Platinum Group ◽

Microscopic Deformation

The structural, mechanical, and thermodynamic properties of platinum group metals (Pt, Pd, and Ru) were systematically investigated by first-principles calculations based on density functional theory. Comparative studies show that Ru has the best comprehensive mechanical properties. Based on the Pugh’s rule and Poisson’s ratio, it is judged that Pt and Pd are ductility materials, and Ru exhibits obvious brittleness. Furthermore, the elastic anisotropy is also discussed by plotting both the 3D contours and the 2D planar projections of Young's modulus and shear modulus. The predicted elastic anisotropy factors indicate that the degree of elastic anisotropy of Pd is significant, while Ru has the smallest elastic anisotropy. By using the Clarke’s model, the minimum thermal conductivities of these metals have also been analyzed, and the results indicate that the low minimum thermal conductivity is proportional to the Debye temperature ΘD. The above results can provide a valuable reference for revealing the microscopic deformation mechanism and designing new materials.

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