کد مقاله | کد نشریه | سال انتشار | مقاله انگلیسی | نسخه تمام متن |
---|---|---|---|---|
5461524 | 1516202 | 2017 | 29 صفحه PDF | دانلود رایگان |
عنوان انگلیسی مقاله ISI
Study of the electronic, bonding, elastic and acoustic properties of covellite via first principles
ترجمه فارسی عنوان
بررسی خواص الکترونیک، پیوند، الاستیک و آکوستیک کوئولیت از طریق اولین اصول
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کلمات کلیدی
ترکیب معدنی، اموال الکترونیکی، اموال انعطاف پذیر، اموال آکوستیک، اولین محاسبه اصول،
موضوعات مرتبط
مهندسی و علوم پایه
مهندسی مواد
فلزات و آلیاژها
چکیده انگلیسی
Covellite (CuS) is a compound with a simple chemical formula but a rather complex crystal structure. In this work, we studied the electronic, bonding, elastic and acoustic properties of covellite by first principles calculation. Electronic property calculations reveal that the p-d hybridization between S-3p and Cu-3d is responsible for the metallic behavior of covellite, which makes it a challenge to construct an accurate ionic model for this compound. The calculated partial density of states reproduce the experimental XPS and XAS well and the theoretically obtained Fermi surface verifies the experimentally found two-dimensional electronic transport characteristic of covellite. Calculated elastic constants demonstrate that covellite is mechanically stable but anisotropic. Investigation reveals that elastic constant C44 has a close correlation with the easy-cracked property of c axis of covellite. Besides, bulk modulus, shear modulus, Poisson's ratio, velocities of acoustic waves and Debye temperature were also predicated. Proceeding from the Christoffel equation of hexagonal crystal, we also discussed the propagation properties of acoustic waves in covellite to give a theoretical guidance for the related measurement.
ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Alloys and Compounds - Volume 692, 25 January 2017, Pages 440-447
Journal: Journal of Alloys and Compounds - Volume 692, 25 January 2017, Pages 440-447
نویسندگان
Zhenlong Lv, Hongling Cui, Haiming Huang, Xiaohong Li, Hui Wang, Guangfu Ji,