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Materials 2018, 11(9), 1648;

Effect of Thermal Vacancy on Thermodynamic Behaviors in BCC W Close to Melting Point: A Thermodynamic Study

1,* and 2,*
School of Materials Science and Engineering, Hebei University of Technology, Tianjin 300130, China
State Key Laboratory of Powder Metallurgy, Central South University, Changsha 410083, China
Authors to whom correspondence should be addressed.
Received: 28 July 2018 / Revised: 25 August 2018 / Accepted: 3 September 2018 / Published: 7 September 2018
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As temperature increases, the thermal vacancy concentration in pure metals dramatically increases and causes some strongly non-linear thermodynamic behaviors in pure metals when close to their melting points. In this paper, we chose body-centered cubic (bcc) W as the target and presented a thermodynamic model to account for its Gibbs energy of pure bcc W from 0 K to melting point by including the contribution of thermal vacancy. A new formula for interaction part was proposed for describing the quadratic temperature behavior of vacancy formation energy. Based on the experimental/first-principles computed thermodynamic properties, all the parameters in the Gibbs energy function were assessed by following the proposed two-step optimization strategy. The thermodynamic behaviors, i.e., the strong nonlinear increase for temperature dependence of heat capacities at high temperatures and a nonlinear Arrhenius plot of vacancy concentration, in bcc W can be well reproduced by the obtained Gibbs energy. The successful description of thermal vacancy on such strongly non-linear thermodynamic behaviors in bcc W indicates that the presently proposed thermodynamic model and optimization strategy should be universal ones and are applicable to all other metals. View Full-Text
Keywords: thermal vacancy; thermodynamics; heat capacity; bcc tungsten thermal vacancy; thermodynamics; heat capacity; bcc tungsten

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Tang, Y.; Zhang, L. Effect of Thermal Vacancy on Thermodynamic Behaviors in BCC W Close to Melting Point: A Thermodynamic Study. Materials 2018, 11, 1648.

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