First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds

Li YF; Gao YM; Fan ZJ; Xiao B; Yue QW; Min T; Ma SQ

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First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds

机译：ηM3W3C（M = Fe，Co，Ni）化合物的稳定性和力学性能的第一性原理研究

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The ground state properties of eta M3W3C (M=Fe, Co, Ni) compounds are discussed in this paper. The characteristics of chemical bonding and full set of elastic constants were calculated by first-principles calculations. The calculated formation enthalpy values indicate that they are thermodynamically stable structures. The Fermi surface is dominated by d bands of W and M, and the whole structures have metallic nature. The calculated bulk modulus values range from 338.6 to 376.9 GPa, larger than Fe3C, Fe2B, and Cr7C3. The population analysis reveals the attractive interactions for M3W3C are dispersed in the whole crystals.

机译：本文讨论了ηM3W3C（M = Fe，Co，Ni）化合物的基态性质。通过第一性原理计算来计算化学键的特性和全套弹性常数。计算出的地层焓值表明它们是热力学稳定的结构。费米表面以W和M的d波段为主，整个结构具有金属性质。计算的体积模量值范围为338.6至376.9 GPa，大于Fe3C，Fe2B和Cr7C3。人口分析显示，M3W3C的有吸引力的相互作用分散在整个晶体中。

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《Physica, B. Condensed Matter》 |2010年第3期|共7页
作者
Li YF; Gao YM; Fan ZJ; Xiao B; Yue QW; Min T; Ma SQ;
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正文语种 eng
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关键词
Eta compounds; First-principles calculations; Stability; Mechanical property;

机译：η化合物;第一性原理计算;稳定性;机械性能;

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1. First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds [J] . Li YF, Gao YM, Fan ZJ, Physica, B. Condensed Matter . 2010,第3期

机译：ηM3W3C（M = Fe，Co，Ni）化合物的稳定性和力学性能的第一性原理研究
2. First-principles studies on structural, mechanical, thermodynamic and electronic properties of Ni-Zr intermetallic compounds [J] . Jinglian Du, Bin Wen, Roderick Melnik Intermetallics . 2014,第Null期

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3. Study on Thermodynamics and Mechanical Properties of Ni-X (X = Al, Ti, Si) Compounds Under Different Pressures and Temperatures by First-Principles [J] . Li Yu-Xing, Hou Hua, Tian Jin-Zhong, Science of advanced materials . 2018,第12期

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First-principles study on the stability and mechanical property of eta M3W3C (M=Fe, Co, Ni) compounds

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