Theoretical calculations on molar heat capacities of MgRE Intermetallics using First-principles Calculations

被引：0

作者：

Khan, Afroj A. ^{[1
,2
]}

Srivastava, Vipul ^{[2
,3
]}

Rajagopalan, M. ^{[4
,5
]}

Sanyal, Sankar P. ^{[2
]}

机构：

[1] Sagar Inst Sci Technol & Engn, Dept Engn Phys, Bhopal 462036, India

[2] Barkatullah Univ, Dept Phys, Hoshangabad Rd, Bhopal 462026, India

[3] NRI Inst Res Technol, Dept Engn Phys, Raisen Rd, Bhopal 462021, India

[4] Anna Univ, Ctr Crystal Growth, Chennai 600025, Tamil Nadu, India

[5] Max Plank Inst, D-70569 Stuttgart, Germany

来源：

TRENDS IN CONDENSED MATTER AND MATERIALS SCIENCE | 2014年 / 1047卷

关键词：

TB-LMTO; Inter-metallic compounds; Electronic structure; Heat Capacity; ELASTIC PROPERTIES; MAGNESIUM ALLOYS; B2-MGRE RE; LA; STABILITIES; CONSTANTS; SC;

D O I：

10.4028/www.scientific.net/AMR.1047.141

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Ab initio calculation on B2-Magnesium rare earth (RE), MgRE (RE=Sc, Y and La) intermetallics have been performed at T=0K with respect to their structural, electronic and thermal properties. The structural and electronic properties are derived using self-consistent tight binding linear muffin tin orbital method at ambient and at high pressure. Other properties like density of states, bulk modulus, electronic and lattice heat capacities for MgRE are calculated and discussed.

引用

页码：141 / +

页数：2

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