Phase stability and elastic properties of Cr-V alloys.
نویسندگان
چکیده
V is the only element in the periodic table that forms a complete solid solution with Cr and thus is particularly important in alloying strategy to ductilize Cr. This study combines first-principles density functional theory calculations and experiments to investigate the phase stability and elastic properties of Cr-V binary alloys. The cluster expansion study reveals the formation of various ordered compounds at low temperatures that were not previously known. These compounds become unstable due to the configurational entropy of bcc solid solution as the temperature is increased. The elastic constants of ordered and disordered compounds are calculated at both T = 0 K and finite temperatures. The overall trends in elastic properties are in agreement with measurements using the resonant ultrasound spectroscopy method. The calculations predict that addition of V to Cr decreases both the bulk modulus and the shear modulus, and enhances the Poisson's ratio, in agreement with experiments. Decrease in the bulk modulus is correlated to decrease in the valence electron density and increase in the lattice constant. An enhanced Poisson's ratio for bcc Cr-V alloys (compared to pure Cr) is associated with an increased density of states at the Fermi level. Furthermore, the difference charge density in the bonding region in the (110) slip plane is highest for pure Cr and decreases gradually as V is added. The present calculation also predicts a negative Cauchy pressure for pure Cr, and it becomes positive upon alloying with V. The intrinsic ductilizing effect from V may contribute, at least partially, to the experimentally observed ductilizing phenomenon in the literature.
منابع مشابه
Effect of Ni on Amorphization of Ti-Cu-Ni Ternary alloys Prepared by Mechanical alloying
Amorphous alloys has been taken into consideration because of their unique properties and are nominated as the future engineering materials. In this research, the effect of Ni and milling time on amorphization process and thermal stability of Ti50Cu50-xNix(x=10, 15, 25 at%) alloy system were investigated. The evolution of amorphization during milling, thermal stability and subsequent heat treat...
متن کاملAdaptive Tunable Vibration Absorber using Shape Memory Alloy
This study presents a new approach to control the nonlinear dynamics of an adaptive absorber using shape memory alloy (SMA) element. Shape memory alloys are classified as smart materials that can remember their original shape after deformation. Stress and temperature-induced phase transformations are two typical behaviors of shape memory alloys. Changing the stiffness associated with phase tran...
متن کاملFirst Principles Design of Ductile Refractory Alloys
The purpose of this work is to predict elastic and thermodynamic properties of Cr-based alloys based on first-principles calculations and to demonstrate an appropriate computational approach to develop new materials for high-temperature applications in energy systems. In this study, we choose Poisson’s ratio as screening parameter for identifying ductilizing additives to the refractory alloys. ...
متن کاملAb Initio Predicted Alloying Effects on the Elastic Properties of AlxHf1−xNbTaTiZr High Entropy Alloys
Using ab initio alloy theory, we investigate the equilibrium bulk properties and elastic mechanics of the single bcc solid-solution AlxHf1−xNbTaTiZr (x = 0–0.7, 1.0) high entropy alloys. Ab initio predicted equilibrium volume is consistent with the available experiment. We make a detailed investigation of the alloying effect of Al and Hf on the equilibrium volume, elastic constants and polycrys...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- Journal of physics. Condensed matter : an Institute of Physics journal
دوره 25 7 شماره
صفحات -
تاریخ انتشار 2013