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Phase stability of titanium alloys : a first principles study

หน่วยงาน Edinburgh Research Archive, United Kingdom

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ชื่อเรื่อง : Phase stability of titanium alloys : a first principles study
นักวิจัย : Tegner, Bengt Erik
คำค้น : titanium alloys , phase stability
หน่วยงาน : Edinburgh Research Archive, United Kingdom
ผู้ร่วมงาน : Ackland, Graeme , Cole, Jamie , European Union Seventh Framework Programme
ปีพิมพ์ : 2557
อ้างอิง : http://hdl.handle.net/1842/9657
ที่มา : -
ความเชี่ยวชาญ : -
ความสัมพันธ์ : S. G. MacLeod, B. E. Tegner, H. Cynn, W. J. Evans, J. E. Proctor, M. I. McMahon & G. J. Ackland. Experimental and theoretical study of Ti-6Al-4V to 220 GPa. Phys. Rev. B, vol. 85, no. 22, page 224202, June 2012. , Bengt E. Tegner, Simon G. MacLeod, Hyunchae Cynn, John Proctor, William J. Evans, Malcolm I. McMahon & Graeme J. Ackland. An Experimental and Theoretical Multi-Mbar Study of Ti-6Al-4V. MRS Online Proceedings Library, vol. 1369, page n/a, 2011. , Bengt E. Tegner, Linggang Zhu & Graeme J. Ackland. Relative strength of phase stabilizers in titanium alloys. Phys. Rev. B, vol. 85, no. 21, page 214106, June 2012. , B. E. Tegner and G. J. Ackland, Pseudopotential errors in titanium. Computational Materials Science, 52, 2{6 (2012).
ขอบเขตของเนื้อหา : -
บทคัดย่อ/คำอธิบาย :

One of the central questions of materials science is which crystallographic structure a certain alloy or compound will adopt as a function of elemental composition, pressure and temperature. This question can be traced back all the way from the Bronze Age via the first steel makers of the Middle Ages and the metallurgists of the 19th century to the present day. Experiences drawn from centuries of alloy making have given rise to well-established rules of thumb for alloy development and detailed phase diagrams for equilibrium conditions. However, a rigorous theory for single-phase alloys out of equilibrium is less well established. This study employs state-of-the-art electronic structure calculations based on density functional theory to tackle this problem. This method employs a reformulation of quantum mechanics to solve the many-body Schrodinger equation that describes the system. In our case, the system is a titanium alloy, where titanium is substitutionally alloyed with elements such as aluminium, chromium, vanadium and molybdenum. We find that chromium and vanadium stabilise the β phase, while scandium destabilises it. The strength of this effect is directly proportional to the additional d-electrons present in the alloying element. The effect appears to be additive, and the positional effects of the alloying atoms appear to be small. Using the results from the calculations we can construct new phase diagrams and equations of state for these alloys. This gives us a theoretical confirmation for established rules of thumb and provides us with new insights when constructing new alloys.

บรรณานุกรม :
Tegner, Bengt Erik . (2557). Phase stability of titanium alloys : a first principles study.
    กรุงเทพมหานคร : Edinburgh Research Archive, United Kingdom .
Tegner, Bengt Erik . 2557. "Phase stability of titanium alloys : a first principles study".
    กรุงเทพมหานคร : Edinburgh Research Archive, United Kingdom .
Tegner, Bengt Erik . "Phase stability of titanium alloys : a first principles study."
    กรุงเทพมหานคร : Edinburgh Research Archive, United Kingdom , 2557. Print.
Tegner, Bengt Erik . Phase stability of titanium alloys : a first principles study. กรุงเทพมหานคร : Edinburgh Research Archive, United Kingdom ; 2557.