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《Journal of Xiamen University(Natural Science)》 1987-02
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Studying of Static Properties of B1 WC and Bl-MoC Crystals by LMTO ASA Method

Chen Chuanhong Huang Meichun Shen Yaowen Lin Zhifang ( Department of Physics)  
In this paper, the total energy curves of B1-WC and Bl MoC ciystals as a function of relative volume have been calculated by the LMTO ASA me thod based on the local density functional theory obtained from the first principle. The results have been used for the evaluations of the equilibrium lattice constants, which are 0.420 nm and 0.416 nm, and of the bulk moduli, which are 5(±10%) Mbar and 4(±10%) Mbar for WC and MoC crystal respectively. The theoretical results are in good argreement with the available experimental data. It has been shown that Ewald correction to static coulom-bic interaction energy is essential for the improvement of the theoretical results.
【Key Words】： Static properties LMTO ASA methnd Bl WC BI-MoC crystal
【Fund】： 中国科学院基金
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【References】
Chinese Journal Full-text Database 5 Hits
1 WANG Sidong (Xiamen Harbour Bureau);ELECTRONIC BAND STRUCTURAL AND STATIC PROPERTIES FOR β-C_3N_4[J];CHINESE JOURNAL OF MATERIAL RESEARCH;1997-02
2 Wu Suntao,Wang Renzhi,Chen Chuanhong (Department of Physics ,Xiamen University,361005);Static Properties and Band Structure of β-SiC[J];Research & Progress of Solid State Electronics;1993-04
3 SHEN YAO-WEN LIN ZHI-FANG HUANG MEI-CHUN (Department of Physics, Xiamen University);A STUDY ON GROUND-STATE PROPERTIES OF hcp-WC BY FORCE THEOREM[J];Acta Physica Sinica;1989-02
4 Chen Sheaghua Chen Chuanhong (Dept. of Phys.);Calculation of Total Energy and Bulk Modulo for Bl-MoN and Bl-WN Crystals[J];Journal of Xiamen University(Natural Science);1988-02
5 Lin Zhifang Chen Chuanhong (Dept. of Phys.);The Calculation of Elastic Constants for Carbide and Nitride of Transition Metal Tungsten and Molybdenum[J];Journal of Xiamen University(Natural Science);1988-05
【Citations】
Chinese Journal Full-text Database 1 Hits
1 Shen Yaowen Huang Meichun ( Department of Physics );Self-consistent Band Structures and Superconductivity in B_1-WC and MoC[J];Journal of Xiamen Univeristy(Natural Science);1986-02
【Co-citations】
Chinese Journal Full-text Database 3 Hits
1 SHEN YAO-WEN HUANG MEI-CHUN (Department of Physics, Xiamen University);SELF-CONSISTENT BAND STRUCTURE, ELECTRONIC PRESSURE AND SUPERCONDUCTIVITY IN HCP-WC AND MON[J];Acta Physica Sinica;1988-12
2 SHEN YAO-WEN LIN ZHI-FANG HUANG MEI-CHUN (Department of Physics, Xiamen University);A STUDY ON GROUND-STATE PROPERTIES OF hcp-WC BY FORCE THEOREM[J];Acta Physica Sinica;1989-02
3 Chen Sheaghua Chen Chuanhong (Dept. of Phys.);Calculation of Total Energy and Bulk Modulo for Bl-MoN and Bl-WN Crystals[J];Journal of Xiamen University(Natural Science);1988-02
【Co-references】
Chinese Journal Full-text Database 7 Hits
1 SHEN YAO-WEN HUANG MEI-CHUN (Department of Physics, Xiamen University);SELF-CONSISTENT BAND STRUCTURE, ELECTRONIC PRESSURE AND SUPERCONDUCTIVITY IN HCP-WC AND MON[J];Acta Physica Sinica;1988-12
2 WANG REN-ZHI HUANG MEI-CHUN Department of Physics, Xiamen University, Xiamen, 361005;AN AB INITIO CALCULATION OF ELECTRONIC STRUCTURE OF (GaAs)_1,(AlAs)_1(001)SUPERLATTICE[J];Acta Physica Sinica;1990-07
3 Shen Yaowen Huang Meichun ( Department of Physics );Self-consistent Band Structures and Superconductivity in B_1-WC and MoC[J];Journal of Xiamen Univeristy(Natural Science);1986-02
4 Huang Meichun Wang Renzhi Zhu Zizhong ( Dept. of Physics );A Method for Determining the Empty Atomic Sphere parameters in the Covalent Semiconductors[J];Journal of Xiamen University(Natural Science);1986-03
5 Chen Sheaghua Chen Chuanhong (Dept. of Phys.);Calculation of Total Energy and Bulk Modulo for Bl-MoN and Bl-WN Crystals[J];Journal of Xiamen University(Natural Science);1988-02
6 Wu Suntao Wang Renzhi Zheng Yongmei(Dept. of of Phys. );LMTO-ASA Band Structure Calculation of MgO[J];Journal of Xiamen University(Natural Science);1992-05
7 Wu Suntao;Wang Renzhi;Chen Chuanhong(Dept. of Phys.);Application of LMTO Method in Band Structure and Static Propery Studies of β-Si_3N_4[J];JOURNAL OF XIAMEN UNIVERSITY(NATURAL SCIENCE);1995-01
【Secondary References】
Chinese Journal Full-text Database 3 Hits
1 ;SiC Schottky Barrier Diodes[J];;1997-02
2 Chen Zhi-Gang 1)3)Zhu Xiao-Rong 2)3)Tang Xiao-Li 3)Kong De-Jun 2) Wang Ling 3)1)(Key Laboratory of Oil and Gas Storage and Transportation Technology of Jiangsu Province,Jiangsu Polytechnic University,Changzhou 213016,China)2)(Department of Mechanical Engineering,Jiangsu Polytechnic University,Changzhou 213016,China)3)(School of Material Science and Engineering,Jiangsu University,Zhenjiang 212013,China);Experimental study of wear resistance of nickel based WC composite coating prepared by flame spraying and remelting+[J];Acta Physica Sinica;2007-12
3 Lin Zhifang Chen Chuanhong (Dept. of Phys.);The Calculation of Elastic Constants for Carbide and Nitride of Transition Metal Tungsten and Molybdenum[J];Journal of Xiamen University(Natural Science);1988-05
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