Phase stability and thermo-physical properties of Laves-Co<sub>2</sub>(Hf Ta) alloys

Ding Ning; Ni Xiao-Dong; Tian Fu-Yang

doi:10.7498/aps.73.20240143

Abstract

There exists still the controversy over the stable structure of Laves-phase Co₂(Hf Ta) alloys with the C14, C15 or C36 structures. In this study, the stability, electronic and thermodynamic properties of Laves-phase Co₂(Hf Ta) are investigated. In order to fully understand the influence of magnetic state and temperature on phase stability, we systematically study the free energy change at finite temperature, elastic stability, and phonon dispersion. The low Curie temperature can be estimated, which suggests that the Co₂(Hf Ta) alloys possess the paramagnetic state in a wide temperature range. Results indicate that the lattice vibration and electronic excitation have an important effect on the phase stability. The ground state of Co₂Hf compound has a C14-type structure, while the ground state of Co₂Ta has a C36-type structure, without the effect of temperature. After doping Hf with different concentrations (0.25, 0.50, 0.75) into Co₂Ta, the most stable structure still possesses the C36-type structure. After considering the contribution of vibration entropy and electron entropy, the relatively stable structures of Co₂Hf and Co₂Ta undergo the C36 and C14 phase transition, respectively. In addition, the thermodynamic properties, including Debye temperature, heat capacity, and vibration entropy, which vary with pressure and temperature, are studied. The electronic properties of Co₂Hf and Co₂Ta compounds are analyzed by the charge difference and density of states. The similar electronic density of states between different phases suggest that the Lave phases have the similar stability. The Hf-Co bonding with a certain direction is revealed. Our results are of great significance in understanding the structure and properties of Co₂Hf and Co₂Ta compounds.

Keywords:

Authors and contacts

Institute for Applied Physics, University of Science and Technology Beijing, Beijing 100083, China

Corresponding author: Ni Xiao-Dong, nixd@ustb.edu.cn ; Tian Fu-Yang, fuyang@ustb.edu.cn

FullText HTML : translate this paragraph

References

[1]	Schulze G E 1939 Zeitschrift Für Elektrochemie und Angewandte Physikalische Chemie 45 849 Google Scholar
[2]	Stein F, Leineweber A 2021 J. Mater. Sci. 56 5321 Google Scholar
[3]	张硕鑫, 刘士余, 严达利, 余浅, 任海涛, 于彬, 李德军 2021 物理学报 70 117102 Google Scholar Zhang S X, Liu S Y, Yan D L, Yu Q, Ren H T, Yu B, Li D J 2021 Acta Phys. Sin. 70 117102 Google Scholar
[4]	Zhang Y, Fu H, He J, Xie J 2022 J. Alloys Compd. 891 162016 Google Scholar
[5]	Burzo E, Gratz E, Pop V 1993 J. Magn. Magn. Mater. 123 159 Google Scholar
[6]	Chen K C, Peterson E J, Thoma D J 2001 Intermetallics 9 771 Google Scholar
[7]	Chen K C, Chu F, Kotula P G, Thoma D 2001 Intermetallics 9 785 Google Scholar
[8]	Concas G, Congiu F, Belošević-Čavor J, Cekić B 2007 Zeitschrift für Naturforschung A 62 452 Google Scholar
[9]	Wang C, Chen X, Yang P, Zhang Q, Yang S, Lu Y, Guo Y, Liu X 2022 J. Alloys Compd. 925 166723 Google Scholar
[10]	Ooshima M, Tanaka K, Okamoto N L, Kishida K, Inui H 2010 J. Alloys Compd. 508 71 Google Scholar
[11]	Omori T, Oikawa K, Sato J, Ohnuma I, Kattner U R, Kainuma R, Ishida K 2013 Intermetallics 32 274 Google Scholar
[12]	Povstugar I, Choi P P, Neumeier S, Bauer A, Zenk C H, Göken M, Raabe D 2014 Acta Mater. 78 78 Google Scholar
[13]	Dragsdorf R, Foreing W 1962 Acta Crystallogr. 15 531 Google Scholar
[14]	Baheti V A, Roy S, Ravi R, Paul A 2013 Intermetallics 33 87 Google Scholar
[15]	Shinagawa K, Chinen H, Omori T, Oikawa K, Ohnuma I, Ishida K, Kainuma R 2014 Intermetallics 49 87 Google Scholar
[16]	Wang P, Koßmann J, Kattner U R, Palumbo M, Hammerschmidt T, Olson G B 2019 Calphad 64 205 Google Scholar
[17]	Zhou C, Guo C, Li C, Du Z 2019 Calphad 66 101649 Google Scholar
[18]	Asano S, Ishida S 1988 J. Phys. F: Metal Phys. 18 501 Google Scholar
[19]	Stein F, Palm M, Sauthoff G 2004 Intermetallics 12 713 Google Scholar
[20]	Von Keitz A, Sauthoff G 2002 Intermetallics 10 497 Google Scholar
[21]	Thoma D, Perepezko J 1995 J. Alloys Compd. 224 330 Google Scholar
[22]	Wang L, Kong Y, Oehring M, Song M, Pyczak F 2022 J. Alloys Compd. 906 164261 Google Scholar
[23]	Levy O, Hart G L, Curtarolo S 2010 Acta Mater. 58 2887 Google Scholar
[24]	Segall M, Lindan P J, Probert M A, Pickard C J, Hasnip P J, Clark S, Payne M 2002 J. Phys.: Condens. Matter 14 2717 Google Scholar
[25]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I, Refson K, Payne M C 2005 Z. Krist. -Cryst. Mater. 220 567 Google Scholar
[26]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406 Google Scholar
[27]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[28]	Pfrommer B G, Côté M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233 Google Scholar
[29]	Wang Q, Li Q, Ding H, Tian F 2022 Comput. Condens. Matter 32 e00721 Google Scholar
[30]	Sun Y, Zhou Y, Gurunathan R, Zhang J Y, Hu M, Liu W, Xu B, Snyder G J 2021 J. Mater. Chem. C 9 8506 Google Scholar
[31]	Wu R, Wang Y P, Shao L, Wang W, Tang B Y 2021 Chin. J. Chem. Eng. 40 315 Google Scholar
[32]	Gao J, Liu Q, Jiang C, Fan D, Zhang M, Liu F, Tang B 2022 Chin. J. High Press. Phys 36 051101 Google Scholar
[33]	Jana A, Sridar S, Fries S G, Hammerschmidt T, Kumar K H 2020 Intermetallics 116 106640 Google Scholar
[34]	Chen S, Sun Y, Duan Y H, Huang B, Peng M J 2015 J. Alloys Compd. 630 202 Google Scholar
[35]	Özer T 2020 Canadian J. Phys. 98 357 Google Scholar
[36]	Cheng T M, Yu G L, Zhang X X 2022 Physica B 645 414268 Google Scholar
[37]	Xu Y, Cao Y, Hu C, Zhang C, Tian C, Alzoabi S, Santos N, Zhou S 2021 Solid State Sci. 115 106580 Google Scholar
[38]	Xu N, Chen Y, Chen S, Zhang W, Li S, Song R, Zhang J 2023 J. Mater. Res. Technol. 26 4825 Google Scholar
[39]	Jian Y, Huang Z, Xing J, Sun L, Liu Y, Gao P 2019 Mater. Chem. Phys. 221 311 Google Scholar
[40]	Ranganathan S I, Ostoja-Starzewski M 2008 Phys. Rev. Lett. 101 055504 Google Scholar
[41]	Hong D, Zeng W, Liu F S, Tang B, Liu Q J 2019 Physica B 558 100 Google Scholar

Cited By

图 1 Laves相三种类型结构示意图　(a) C14结构; (b) C15结构; (c) C36结构

Figure 1. Schematic diagrams of three types of Laves phase: (a) C14 structure; (b) C15 structure; (c) C36 structure.

DownLoad: Full-Size Img PowerPoint

图 2 在0 GPa下Co₂Hf (a) 和Co₂Ta (b) Laves相的FM态和PM态的声子色散曲线

Figure 2. Phonon dispersion of Co₂Hf (a) and Co₂Ta (b) Laves phases with FM and PM at 0 GPa.

DownLoad: Full-Size Img PowerPoint

图 3 Co₂(Hf_xTa_1–x)合金的晶格参数(a)和形成能(b)随Hf含量x的变化

Figure 3. Lattice parameters (a) and formation energy (b) of Co₂(Hf_xTa_1–x) alloys versus the Hf composition.

DownLoad: Full-Size Img PowerPoint

图 4 Co₂Hf (a)和 Co₂Ta (b)的弹性模量、泊松比($ \nu $)及B/G参数

Figure 4. Elastic modulus, Poisson's ratio ($ \nu $) and B/G for Co₂Hf (a) and Co₂Ta (b).

DownLoad: Full-Size Img PowerPoint

图 5 Co₂(Hf Ta)合金的弹性模量、泊松比($ \nu $)和及B/G参数

Figure 5. Elastic modulus, Poisson’s ratio ($ \nu $) and B/G values of Co₂(Hf Ta) alloys.

DownLoad: Full-Size Img PowerPoint

图 6 Co₂Hf (a)和Co₂Ta (b) 的弹性模量和各向异性因子A^U, A_B和A_G

Figure 6. Elastic moduli and anisotropy factors A^U, A_B and A_G of Co₂Hf (a) and Co₂Ta (b).

DownLoad: Full-Size Img PowerPoint

图 7 Co₂Ta_1–xHf_x稳定结构的杨氏模量 (E)的三维图(颜色刻度值以GPa为单位)　(a) 铁磁态C14相Co₂Hf; (b) 顺磁态C15相Co₂Hf; (c) 铁磁态C36相 Co₂Ta; (d)—(f) 铁磁C36相 Co₂Hf_0.25Ta_0.75, Co₂Hf_0.5Ta_0.5, Co₂Hf_0.75Ta_0.25

Figure 7. Anisotropy of Young’s modulus (E) of Co₂Ta_1–xHf_x along different crystalline directions: (a) Ferromagnetic C14 Co₂Hf; (b) paramagnetic C15 Co₂Hf; (c) ferromagnetic C36 Co₂Ta; (d)–(f) ferromagnetic C36 Co₂Hf_0.25Ta_0.75, Co₂Hf_0.5Ta_0.5 and Co₂Hf_0.75Ta_0.25. The color scale is in GPa.

DownLoad: Full-Size Img PowerPoint

图 8 不同压强下热容随温度的变化　(a) C14-PM Co₂Hf; (b) C36-PM Co₂Ta; (c) C36- PM Co₂Hf_0.25Ta_0.75; (d) C36-PM Co₂Hf_0.5Ta_0.5; (e) C36-PM Co₂Hf_0.75Ta_0.25

Figure 8. Heat capacity with temperature under different pressures: (a) C14-PM Co₂Hf; (b) C36-PM Co₂Ta; (c) C36-PM Co₂Hf_0.25Ta_0.75; (d) C36-PM Co₂Hf_0.5Ta_0.5; (e) C36-PM Co₂Hf_0.75Ta_0.25.

DownLoad: Full-Size Img PowerPoint

图 9 德拜温度与温度和压强的关系　(a) C15 Co₂Hf; (b) C36 Co₂Ta; (c) C36 Co₂Hf_0.25Ta_0.75; (d) C36 Co₂Hf_0.5Ta_0.5; (e) C36 Co₂Hf_0.75Ta_0.25

Figure 9. Debye temperature versus temperature at finite pressure: (a) C15 Co₂Hf; (b) C36 Co₂Ta; (c) C36 Co₂Hf_0.25Ta_0.75; (d) C36 Co₂Hf_0.5Ta_0.5; (e) C36 Co₂Hf_0.75Ta_0.25.

DownLoad: Full-Size Img PowerPoint

图 10 不同压强下, 振动熵与温度的变化关系, 其中(a) C15 Co₂Hf; (b) C36 Co₂Ta; (c)—(e) C36 Co₂Hf_0.25Ta_0.75, Co₂Hf_0.5Ta_0.5, Co₂Hf_0.75Ta_0.25; (f) Co₂Hf和Co₂Ta 的自由能随温度的变化

Figure 10. Vibrational entropy versus temperature under different pressures: (a) C15 Co₂Hf; (b) C36 Co₂Ta; (c)–(e) C36 Co₂Hf_0.25Ta_0.75, Co₂Hf_0.5Ta_0.5, Co₂Hf_0.75Ta_0.25. (f) The free energy versus temperature for Co₂Hf and Co₂Ta.

DownLoad: Full-Size Img PowerPoint

图 11 Co₂Hf和Co₂Ta总态密度和分态密度(垂直虚线表示费米能级)　(a), (b) C14, C15, C36相的Co₂Hf和 Co₂Ta的总电子态密度; (c), (e) C14相 Co₂Hf的分态密度; (d), (f) C36相Co₂Ta的分态密度

Figure 11. Total density of states and partial density of states of Co₂Hf and Co₂Ta : (a), (b) The total electronic density of states of Co₂Hf and Co₂Ta in C14, C15 and C36 phases; (c), (e) the partial density of states of C14 phase Co₂Hf; (d), (f) the partial density of states of C36 phase Co₂Ta. The vertical dotted line represents the Fermi level.

DownLoad: Full-Size Img PowerPoint

图 12 差分电荷密度图　(a) Co₂Hf 的C14结构$ (11 \bar{2} 0)$面; (b) Co₂Hf 的C15结构的(110)面; (c), (d) 代表为铁磁和顺磁Co₂Ta的C36 的$(11 \bar{2}0) $面

Figure 12. Differential charge density diagram: (a) C14-FM $ (11\bar{2}0) $ plane of C14 structure of Co₂Hf; (b) C15-FM (110) plane of C15 structure of Co₂Hf; (c), (d) the $ (11\bar{2} 0)$ plane of C36 with ferromagnetic and paramagnetic Co₂Ta.

DownLoad: Full-Size Img PowerPoint

表 1 Laves相晶体结构的基本信息; 表中x = 1/6, z (C14-A₁) = 9/16, z (C36-A₁) = 21/32, z (C36-A₂) = 3/32, z (C36-B₃) = 1/8理想原子位置附近, 随A和B的不同, 6h和4e, 4f位的位置参数x和z会有微小的变化^[2]

Table 1. Details on Laves phase crystal structure. Depending on A and B sites, the position parameters x and z of the 6h and 4e, 4f sites slightly vary around the ideal atom position values of x = 1/6, z (C14-A₁) = 9/16, z (C36-A₁) = 21/32, z (C36-A₂) = 3/32, z (C36-B₃) = 1/8^[2].

结构名称	结构类型	空间群	原子	亚格点位置以及占位
结构名称	结构类型	空间群	原子		x	y	z
C15	MgCu₂	227	A	8a	0	0	0
C15	MgCu₂	227	B	16d	5/8	5/8	5/8
C14	MgZn₂	194	A	4f	1/3	2/3	z
			B₁	6h	x	2x	1/4
			B₂	2a	0	0	0
C36	MgNi₂	194	A₁	4f	1/3	2/3	z
			A₂	4e	0	0	z
			B₁	6h	x	2x	1/4
			B₂	6g	1/2	0	0
			B₃	4f	1/3	2/3	z

DownLoad: CSV

表 2 Co₂Hf和Co₂Ta Laves相的晶格常数a和c、体积V、钴的局域磁矩M、形成能ΔH、有无自旋极化状态下的能量差ΔE, 及可利用的实验或模拟数据

Table 2. Lattice constants a, c, volume V, local magnetic moment M, formation energy ΔH, energy difference ΔE with and without spin polarization state , and available experimental or simulated data of Co₂Hf and Co₂Ta Laves phases.

体系	结构	a/Å	c/Å	V/(Å³·atom^–1)	M/(μ_B·atom^–1)	ΔH/(eV·atom^–1)	ΔE/(eV·atom^–1)	Refs.
Co₂Hf	C14	4.873	7.939	13.605	0.69 0.79	–0.3788	–0.017
	C15	4.870		13.615	0.76	–0.3752	–0.002
	C15	4.824 4.909		13.945				Cal.^[22] Cal.^[34]
	C36	4.876	15.837	13.585	0.68 0.70 0.58	–0.3779	–0.007
	C36	4.816	15.650					Cal.^[22]
Co₂Ta	C14	4.766	7.750	12.703	0.33 0.68	–0.2378	–0.002
	C14	4.797	7.827	12.730				Exp.^[13]
	C15	4.759		12.702	0.40	–0.2442	–0.005
	C15	4.791		12.957				Cal.^[34]
	C36	4.760	15.529	12.698	0.39 0.41 0.27	–0.2447	–0.003

DownLoad: CSV

表 3 Co₂Hf和Co₂Ta的C14, C15和C36结构以及Co₂(Ta_1–xHf_x)基态结构的弹性常数c_ij (GPa), 其中, 结构部分, FM和PM代表铁磁和顺磁态, 数字156, 186表示空间群

Table 3. Elastic constants c_ij (GPa) of C14, C15, C36Co₂Hf and Co₂Ta as well as Co₂(Ta_1–xHf_x), where the structural part, FM and PM represent ferromagnetic and paramagnetic states, and the numbers 156, 186 represent the space group.

体系	结构	c₁₁	c₃₃	c₄₄	c₁₂	c₁₃	$c_{66}, {c_{14}}^* $	Refs.
Co₂Hf	C14-FM	274.14	332.76	81.86	86.14	126.48	94.00
	C14-PM	299.75	348.07	73.80	90.11	113.04	104.82
	C15-FM	308.80		85.60	154.53
	C15-PM	298.50		106.00	139.12
	C15	270.20		85.50	117.50			Cal.^[34]
	C36-FM	308.11	293.50	80.53	121.99	113.90	93.06
	C36-PM	329.08	343.58	81.90	120.83	117.89	104.12
Co₂Ta	C14-FM	407.15	430.80	97.10	138.20	151.11	134.48
	C14-PM	442.04	421.53	89.27	167.32	137.34	137.36
	C15-FM	357.11		141.47	137.90
	C15-PM	395.37		151.94	165.32
	C15	383.50		143.90	173.40			Cal.^[34]
	C36-FM	424.64	429.32	98.18	154.27	143.77	135.19
	C36-PM	444.08	481.10	88.70	174.90	177.34	134.59
Co₂Hf_0.25Ta_0.75	156-FM	390.67	383.02	80.43	153.72	146.41	–1.13
Co₂Hf_0.5Ta_0.5	186-FM	358.36	362.80	84.35	132.40	126.78
Co₂Hf_0.75Ta_0.25	156-FM	327.16	312.04	77.66	130.90	122.88	0.68
*: c₆₆, c₁₄数据列, 其中后3行时c₁₄数值, 其他行为c₆₆数值.

DownLoad: CSV

[1]	Schulze G E 1939 Zeitschrift Für Elektrochemie und Angewandte Physikalische Chemie 45 849 Google Scholar
[2]	Stein F, Leineweber A 2021 J. Mater. Sci. 56 5321 Google Scholar
[3]	张硕鑫, 刘士余, 严达利, 余浅, 任海涛, 于彬, 李德军 2021 物理学报 70 117102 Google Scholar Zhang S X, Liu S Y, Yan D L, Yu Q, Ren H T, Yu B, Li D J 2021 Acta Phys. Sin. 70 117102 Google Scholar
[4]	Zhang Y, Fu H, He J, Xie J 2022 J. Alloys Compd. 891 162016 Google Scholar
[5]	Burzo E, Gratz E, Pop V 1993 J. Magn. Magn. Mater. 123 159 Google Scholar
[6]	Chen K C, Peterson E J, Thoma D J 2001 Intermetallics 9 771 Google Scholar
[7]	Chen K C, Chu F, Kotula P G, Thoma D 2001 Intermetallics 9 785 Google Scholar
[8]	Concas G, Congiu F, Belošević-Čavor J, Cekić B 2007 Zeitschrift für Naturforschung A 62 452 Google Scholar
[9]	Wang C, Chen X, Yang P, Zhang Q, Yang S, Lu Y, Guo Y, Liu X 2022 J. Alloys Compd. 925 166723 Google Scholar
[10]	Ooshima M, Tanaka K, Okamoto N L, Kishida K, Inui H 2010 J. Alloys Compd. 508 71 Google Scholar
[11]	Omori T, Oikawa K, Sato J, Ohnuma I, Kattner U R, Kainuma R, Ishida K 2013 Intermetallics 32 274 Google Scholar
[12]	Povstugar I, Choi P P, Neumeier S, Bauer A, Zenk C H, Göken M, Raabe D 2014 Acta Mater. 78 78 Google Scholar
[13]	Dragsdorf R, Foreing W 1962 Acta Crystallogr. 15 531 Google Scholar
[14]	Baheti V A, Roy S, Ravi R, Paul A 2013 Intermetallics 33 87 Google Scholar
[15]	Shinagawa K, Chinen H, Omori T, Oikawa K, Ohnuma I, Ishida K, Kainuma R 2014 Intermetallics 49 87 Google Scholar
[16]	Wang P, Koßmann J, Kattner U R, Palumbo M, Hammerschmidt T, Olson G B 2019 Calphad 64 205 Google Scholar
[17]	Zhou C, Guo C, Li C, Du Z 2019 Calphad 66 101649 Google Scholar
[18]	Asano S, Ishida S 1988 J. Phys. F: Metal Phys. 18 501 Google Scholar
[19]	Stein F, Palm M, Sauthoff G 2004 Intermetallics 12 713 Google Scholar
[20]	Von Keitz A, Sauthoff G 2002 Intermetallics 10 497 Google Scholar
[21]	Thoma D, Perepezko J 1995 J. Alloys Compd. 224 330 Google Scholar
[22]	Wang L, Kong Y, Oehring M, Song M, Pyczak F 2022 J. Alloys Compd. 906 164261 Google Scholar
[23]	Levy O, Hart G L, Curtarolo S 2010 Acta Mater. 58 2887 Google Scholar
[24]	Segall M, Lindan P J, Probert M A, Pickard C J, Hasnip P J, Clark S, Payne M 2002 J. Phys.: Condens. Matter 14 2717 Google Scholar
[25]	Clark S J, Segall M D, Pickard C J, Hasnip P J, Probert M I, Refson K, Payne M C 2005 Z. Krist. -Cryst. Mater. 220 567 Google Scholar
[26]	Perdew J P, Ruzsinszky A, Csonka G I, Vydrov O A, Scuseria G E, Constantin L A, Zhou X, Burke K 2008 Phys. Rev. Lett. 100 136406 Google Scholar
[27]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188 Google Scholar
[28]	Pfrommer B G, Côté M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 233 Google Scholar
[29]	Wang Q, Li Q, Ding H, Tian F 2022 Comput. Condens. Matter 32 e00721 Google Scholar
[30]	Sun Y, Zhou Y, Gurunathan R, Zhang J Y, Hu M, Liu W, Xu B, Snyder G J 2021 J. Mater. Chem. C 9 8506 Google Scholar
[31]	Wu R, Wang Y P, Shao L, Wang W, Tang B Y 2021 Chin. J. Chem. Eng. 40 315 Google Scholar
[32]	Gao J, Liu Q, Jiang C, Fan D, Zhang M, Liu F, Tang B 2022 Chin. J. High Press. Phys 36 051101 Google Scholar
[33]	Jana A, Sridar S, Fries S G, Hammerschmidt T, Kumar K H 2020 Intermetallics 116 106640 Google Scholar
[34]	Chen S, Sun Y, Duan Y H, Huang B, Peng M J 2015 J. Alloys Compd. 630 202 Google Scholar
[35]	Özer T 2020 Canadian J. Phys. 98 357 Google Scholar
[36]	Cheng T M, Yu G L, Zhang X X 2022 Physica B 645 414268 Google Scholar
[37]	Xu Y, Cao Y, Hu C, Zhang C, Tian C, Alzoabi S, Santos N, Zhou S 2021 Solid State Sci. 115 106580 Google Scholar
[38]	Xu N, Chen Y, Chen S, Zhang W, Li S, Song R, Zhang J 2023 J. Mater. Res. Technol. 26 4825 Google Scholar
[39]	Jian Y, Huang Z, Xing J, Sun L, Liu Y, Gao P 2019 Mater. Chem. Phys. 221 311 Google Scholar
[40]	Ranganathan S I, Ostoja-Starzewski M 2008 Phys. Rev. Lett. 101 055504 Google Scholar
[41]	Hong D, Zeng W, Liu F S, Tang B, Liu Q J 2019 Physica B 558 100 Google Scholar

[1]	Zhou Jin-Ping, Li Chun-Mei, Jiang Bo, Huang Ren-Zhong. First-principles study of Co and Ni excess effects on crystal structure and phase stability of Co₂NiGa alloy. Acta Physica Sinica, 2023, 72(15): 156301. doi: 10.7498/aps.72.20230626
[2]	Yang Shun-Jie, Li Chun-Mei, Zhou Jin-Ping. First-principles study of magnetic disordering and alloying effects on phase stability and elastic constants of Co₂CrZ (Z = Ga, Si, Ge) alloys. Acta Physica Sinica, 2022, 71(10): 106201. doi: 10.7498/aps.71.20212254
[3]	Chen Guang-Ping, Yang Jin-Ni, Qiao Chang-Bing, Huang Lu-Jun, Yu Jing. First-principles calculations of local structure and electronic properties of Er³⁺-doped TiO₂. Acta Physica Sinica, 2022, 71(24): 246102. doi: 10.7498/aps.71.20221847
[4]	Wang Yan, Chen Nan-Di, Yang Chen, Zeng Zhao-Yi, Hu Cui-E, Chen Xiang-Rong. Thermoelectric transport properties of two-dimensional materials XTe₂ (X = Pd, Pt) via first-principles calculations. Acta Physica Sinica, 2021, 70(11): 116301. doi: 10.7498/aps.70.20201939
[5]	Hu Qian-Ku, Qin Shuang-Hong, Wu Qing-Hua, Li Dan-Dan, Zhang Bin, Yuan Wen-Feng, Wang Li-Bo, Zhou Ai-Guo. First-principles calculations of stabilities and physical properties of ternary niobium borocarbides and tantalum borocarbides. Acta Physica Sinica, 2020, 69(11): 116201. doi: 10.7498/aps.69.20200234
[6]	Huang Bing-Quan, Zhou Tie-Ge, Wu Dao-Xiong, Zhang Zhao-Fu, Li Bai-Kui. Properties of vacancies and N-doping in monolayer g-ZnO: First-principles calculation and molecular orbital theory analysis. Acta Physica Sinica, 2019, 68(24): 246301. doi: 10.7498/aps.68.20191258
[7]	Hu Qian-Ku, Hou Yi-Ming, Wu Qing-Hua, Qin Shuang-Hong, Wang Li-Bo, Zhou Ai-Guo. Theoretical calculations of stabilities and properties of transition metal borocarbides TM₃B₃C and TM₄B₃C₂ compound. Acta Physica Sinica, 2019, 68(9): 096201. doi: 10.7498/aps.68.20190158
[8]	Bai Jing, Wang Xiao-Shu, Zu Qi-Rui, Zhao Xiang, Zuo Liang. Defect stabilities and magnetic properties of Ni-X-In (X= Mn, Fe and Co) alloys: a first-principle study. Acta Physica Sinica, 2016, 65(9): 096103. doi: 10.7498/aps.65.096103
[9]	Peng Qiong, He Chao-Yu, Li Jin, Zhong Jian-Xin. First-principles study of electronic properties of MoSi2 thin films. Acta Physica Sinica, 2015, 64(4): 047102. doi: 10.7498/aps.64.047102
[10]	Jiao Zhao-Yong, Guo Yong-Liang, Niu Yi-Jun, Zhang Xian-Zhou. The first principle study of electronic and optical properties of defect chalcopyrite XGa2S4 (X=Zn, Cd, Hg). Acta Physica Sinica, 2013, 62(7): 073101. doi: 10.7498/aps.62.073101
[11]	Deng Jiao-Jiao, Liu Bo, Gu Mu, Liu Xiao-Lin, Huang Shi-Ming, Ni Chen. First principles calculation of electronic structures and optical properties for -CuX(X = Cl, Br, I). Acta Physica Sinica, 2012, 61(3): 036105. doi: 10.7498/aps.61.036105
[12]	Li Xue-Mei, Han Hui-Lei, He Guang-Pu. Lattice dynamical, dielectric and thermodynamic properties of LiNH2 from first principles. Acta Physica Sinica, 2011, 60(8): 087104. doi: 10.7498/aps.60.087104
[13]	Tan Xing-Yi, Jin Ke-Xin, Chen Chang-Le, Zhou Chao-Chao. Electronic structure of YFe2B2by first-principles calculation. Acta Physica Sinica, 2010, 59(5): 3414-3417. doi: 10.7498/aps.59.3414
[14]	Ding Hang-Chen, Shi Si-Qi, Jiang Ping, Tang Wei-Hua. First-principles investigation on the phase transitions of BiFeO3. Acta Physica Sinica, 2010, 59(12): 8789-8793. doi: 10.7498/aps.59.8789
[15]	Li Pei-Juan, Zhou Wei-Wei, Tang Yuan-Hao, Zhang Hua, Shi Si-Qi. Electronic structure，optical and lattice dynamical properties of CeO2：A first-principles study. Acta Physica Sinica, 2010, 59(5): 3426-3431. doi: 10.7498/aps.59.3426
[16]	Wang Zhi-Gang, Zhang Yang, Wen Yu-Hua, Zhu Zi-Zhong. First-principles calculation of structural stability and electronic properties of ZnO atomic chains. Acta Physica Sinica, 2010, 59(3): 2051-2056. doi: 10.7498/aps.59.2051
[17]	Zhang Xue-Jun, Gao Pan, Liu Qing-Ju. First-principles study on electronic structure and optical properties of anatase TiO2 codoped with nitrogen and iron. Acta Physica Sinica, 2010, 59(7): 4930-4938. doi: 10.7498/aps.59.4930
[18]	Wu Hong-Li, Zhao Xin-Qing, Gong Sheng-Kai. Effect of Nb doping on electronic structure of TiO2/NiTi interface: A first-principle study. Acta Physica Sinica, 2008, 57(12): 7794-7799. doi: 10.7498/aps.57.7794
[19]	Sun Bo, Liu Shao-Jun, Duan Su-Qing, Zhu Wen-Jun. First-principles calculations of structures, properties and high pressures effects of Fe. Acta Physica Sinica, 2007, 56(3): 1598-1602. doi: 10.7498/aps.56.1598
[20]	Song Qing-Gong, Jiang En-Yong, Pei Hai-Lin, Kang Jian-Hai, Guo Ying. First principles computational study on the stability of Li ion-vacancy two-dimensional ordered structures in intercalation compounds LixTiS2. Acta Physica Sinica, 2007, 56(8): 4817-4822. doi: 10.7498/aps.56.4817

Catalog

Vol. 73, Issue 12 - 2024-06-20

Metrics

Abstract views: 472
PDF Downloads: 28
Cited By: 0

姓名
邮箱
手机号码
标题
留言内容
验证码

Search

Article

留言板

Phase stability and thermo-physical properties of Laves-Co₂(Hf Ta) alloys

Abstract

Authors and contacts

Corresponding author: Ni Xiao-Dong, nixd@ustb.edu.cn ; Tian Fu-Yang, fuyang@ustb.edu.cn

FullText HTML : translate this paragraph

References

Cited By

Catalog

Metrics

Authors

Referees

About Journal

About

Search

Article

留言板

Phase stability and thermo-physical properties of Laves-Co2(Hf Ta) alloys

Abstract

Authors and contacts

Corresponding author: Ni Xiao-Dong, nixd@ustb.edu.cn ; Tian Fu-Yang, fuyang@ustb.edu.cn

FullText HTML : translate this paragraph

References

Cited By

Catalog

Metrics

Publishing process

Authors

Referees

About Journal

About

Phase stability and thermo-physical properties of Laves-Co₂(Hf Ta) alloys